# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1585918'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H62 Cl6 N4 Pd'
_chemical_formula_weight         1362.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0025(8)
_cell_length_b                   17.0704(12)
_cell_length_c                   18.8271(13)
_cell_angle_alpha                67.6860(10)
_cell_angle_beta                 87.6640(10)
_cell_angle_gamma                87.070(2)
_cell_volume                     3266.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5544
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.35

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   0.903
_exptl_transmission_factor_max   0.929
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24592
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.375
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16228
_reflns_number_gt                12120
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0343P)²+2.9079P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16228
_refine_ls_number_parameters     793
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.03562(2) 0.28266(2) 0.18865(2) 0.01094(6) Uani 1 1 d . . . . .
Cl1 Cl -0.15260(7) 0.19793(4) 0.15097(4) 0.01924(15) Uani 1 1 d . . . . .
Cl2 Cl 0.07711(7) 0.37480(4) 0.22192(4) 0.02023(15) Uani 1 1 d . . . . .
Cl3 Cl 0.19267(10) 0.58935(8) 0.21667(7) 0.0594(3) Uani 1 1 d . . . . .
Cl4 Cl 0.00735(14) 0.68928(14) 0.26244(8) 0.1053(6) Uani 1 1 d . U . . .
Cl5 Cl 0.47346(10) 0.34390(6) 0.09166(5) 0.0442(2) Uani 1 1 d . . . . .
Cl6 Cl 0.43487(9) 0.49953(6) 0.12013(5) 0.0371(2) Uani 1 1 d . . . . .
N3 N 0.0235(2) 0.17818(14) 0.28294(12) 0.0140(5) Uani 1 1 d . . . . .
N4 N 0.1480(2) 0.08793(14) 0.36713(13) 0.0140(5) Uani 1 1 d . . . . .
N1 N -0.1763(2) 0.43710(14) 0.08663(12) 0.0112(4) Uani 1 1 d . . . . .
N2 N -0.0561(2) 0.38367(14) 0.02235(12) 0.0129(5) Uani 1 1 d . . . . .
C23 C 0.1301(3) 0.16818(17) 0.31573(15) 0.0146(6) Uani 1 1 d . . . . .
H23 H 0.1868 0.2116 0.3047 0.018 Uiso 1 1 calc R U . . .
C2 C -0.0300(3) 0.10101(18) 0.31517(15) 0.0163(6) Uani 1 1 d . . . . .
H2 H -0.1078 0.0888 0.3028 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0455(3) 0.04489(18) 0.36740(15) 0.0139(5) Uani 1 1 d . . . . .
H3 H 0.0306 -0.0126 0.3980 0.017 Uiso 1 1 calc R U . . .
C4 C 0.2550(2) 0.05754(17) 0.41919(15) 0.0129(5) Uani 1 1 d . . . . .
C5 C 0.2295(3) 0.08167(17) 0.48991(15) 0.0149(6) Uani 1 1 d . . . . .
C6 C 0.1365(3) 0.13774(17) 0.49292(16) 0.0165(6) Uani 1 1 d . . . . .
H6 H 0.0864 0.1643 0.4497 0.020 Uiso 1 1 calc R U . . .
C7 C 0.1152(3) 0.15587(18) 0.55902(17) 0.0206(6) Uani 1 1 d . . . . .
H7 H 0.0505 0.1944 0.5604 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1875(3) 0.1182(2) 0.62216(17) 0.0251(7) Uani 1 1 d . . . . .
H8 H 0.1730 0.1305 0.6670 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2820(3) 0.0619(2) 0.61923(17) 0.0249(7) Uani 1 1 d . . . . .
H9 H 0.3324 0.0359 0.6624 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3033(3) 0.04349(19) 0.55417(16) 0.0218(7) Uani 1 1 d . . . . .
H10 H 0.3679 0.0049 0.5530 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3672(3) 0.10022(17) 0.37130(16) 0.0151(6) Uani 1 1 d . . . . .
C12 C 0.4519(3) 0.13936(18) 0.39828(18) 0.0207(6) Uani 1 1 d . . . . .
H12 H 0.4393 0.1431 0.4471 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5555(3) 0.1732(2) 0.3540(2) 0.0278(7) Uani 1 1 d . . . . .
H13 H 0.6131 0.1993 0.3734 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5752(3) 0.1694(2) 0.2831(2) 0.0304(8) Uani 1 1 d . . . . .
H14 H 0.6467 0.1916 0.2538 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4894(3) 0.1325(2) 0.25423(19) 0.0273(7) Uani 1 1 d . . . . .
H15 H 0.5019 0.1305 0.2047 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3870(3) 0.09915(19) 0.29703(17) 0.0210(6) Uani 1 1 d . . . . .
H16 H 0.3287 0.0750 0.2764 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2661(3) -0.04042(17) 0.44630(15) 0.0137(5) Uani 1 1 d . . . . .
C18 C 0.1848(3) -0.08969(18) 0.50310(16) 0.0168(6) Uani 1 1 d . . . . .
H18 H 0.1268 -0.0625 0.5258 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1874(3) -0.17730(18) 0.52684(17) 0.0199(6) Uani 1 1 d . . . . .
H19 H 0.1317 -0.2095 0.5655 0.024 Uiso 1 1 calc R U . . .
C20 C 0.2708(3) -0.21772(18) 0.49439(18) 0.0235(7) Uani 1 1 d . . . . .
H20 H 0.2709 -0.2775 0.5092 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3547(3) -0.17043(19) 0.43989(18) 0.0250(7) Uani 1 1 d . . . . .
H21 H 0.4142 -0.1982 0.4187 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3522(3) -0.08223(18) 0.41601(16) 0.0191(6) Uani 1 1 d . . . . .
H22 H 0.4100 -0.0505 0.3786 0.023 Uiso 1 1 calc R U . . .
C1 C -0.0907(2) 0.37514(17) 0.09462(15) 0.0119(5) Uani 1 1 d . . . . .
C24 C -0.1969(3) 0.48396(17) 0.00921(15) 0.0159(6) Uani 1 1 d . . . . .
H24 H -0.2532 0.5306 -0.0112 0.019 Uiso 1 1 calc R U . . .
C25 C -0.1223(3) 0.45077(18) -0.03109(15) 0.0166(6) Uani 1 1 d . . . . .
H25 H -0.1156 0.4693 -0.0854 0.020 Uiso 1 1 calc R U . . .
C26 C 0.0322(2) 0.32726(17) 0.00690(15) 0.0126(5) Uani 1 1 d . . . . .
C27 C 0.1387(2) 0.30616(17) 0.04847(15) 0.0128(5) Uani 1 1 d . . . . .
H27 H 0.1564 0.3340 0.0818 0.015 Uiso 1 1 calc R U . . .
C28 C 0.2184(2) 0.24462(17) 0.04108(15) 0.0135(5) Uani 1 1 d . . . . .
H28 H 0.2920 0.2313 0.0686 0.016 Uiso 1 1 calc R U . . .
C29 C 0.1927(2) 0.20099(17) -0.00669(15) 0.0135(5) Uani 1 1 d . . . . .
C30 C 0.0901(3) 0.22732(18) -0.05153(15) 0.0165(6) Uani 1 1 d . . . . .
H30 H 0.0748 0.2025 -0.0875 0.020 Uiso 1 1 calc R U . . .
C31 C 0.0087(3) 0.28997(18) -0.04448(15) 0.0164(6) Uani 1 1 d . . . . .
H31 H -0.0620 0.3067 -0.0748 0.020 Uiso 1 1 calc R U . . .
C32 C 0.2818(2) 0.12639(17) -0.00362(15) 0.0132(5) Uani 1 1 d . . . . .
C33 C 0.2543(3) 0.08996(17) -0.06475(15) 0.0149(6) Uani 1 1 d . . . . .
C34 C 0.1446(3) 0.04980(19) -0.05935(17) 0.0221(7) Uani 1 1 d . . . . .
H34 H 0.0869 0.0486 -0.0201 0.027 Uiso 1 1 calc R U . . .
C35 C 0.1181(3) 0.0118(2) -0.10973(18) 0.0280(7) Uani 1 1 d . . . . .
H35 H 0.0422 -0.0140 -0.1054 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2026(3) 0.01152(19) -0.16678(17) 0.0262(7) Uani 1 1 d . . . . .
H36 H 0.1849 -0.0144 -0.2016 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3109(3) 0.04882(19) -0.17192(16) 0.0232(7) Uani 1 1 d . . . . .
H37 H 0.3694 0.0480 -0.2102 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3374(3) 0.08847(18) -0.12152(15) 0.0169(6) Uani 1 1 d . . . . .
H38 H 0.4132 0.1146 -0.1264 0.020 Uiso 1 1 calc R U . . .
C39 C 0.2669(2) 0.05222(18) 0.07540(15) 0.0145(6) Uani 1 1 d . . . . .
C40 C 0.1928(3) 0.05611(19) 0.13572(16) 0.0173(6) Uani 1 1 d . . . . .
H40 H 0.1483 0.1073 0.1299 0.021 Uiso 1 1 calc R U . . .
C41 C 0.1827(3) -0.0138(2) 0.20446(17) 0.0238(7) Uani 1 1 d . . . . .
H41 H 0.1331 -0.0093 0.2453 0.029 Uiso 1 1 calc R U . . .
C42 C 0.2442(3) -0.0899(2) 0.21397(18) 0.0257(7) Uani 1 1 d . . . . .
H42 H 0.2366 -0.1375 0.2609 0.031 Uiso 1 1 calc R U . . .
C43 C 0.3169(3) -0.0956(2) 0.15403(18) 0.0269(7) Uani 1 1 d . . . . .
H43 H 0.3589 -0.1476 0.1596 0.032 Uiso 1 1 calc R U . . .
C44 C 0.3284(3) -0.02577(19) 0.08616(17) 0.0212(6) Uani 1 1 d . . . . .
H44 H 0.3790 -0.0305 0.0458 0.025 Uiso 1 1 calc R U . . .
C45 C 0.4097(3) 0.16323(17) -0.01574(16) 0.0144(6) Uani 1 1 d . . . . .
C46 C 0.5018(3) 0.13206(19) 0.03748(17) 0.0184(6) Uani 1 1 d . . . . .
H46 H 0.4895 0.0826 0.0822 0.022 Uiso 1 1 calc R U . . .
C47 C 0.6120(3) 0.1727(2) 0.02589(19) 0.0262(7) Uani 1 1 d . . . . .
H47 H 0.6740 0.1506 0.0627 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6317(3) 0.2449(2) -0.0389(2) 0.0300(8) Uani 1 1 d . . . . .
H48 H 0.7064 0.2728 -0.0462 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5412(3) 0.2760(2) -0.09274(19) 0.0251(7) Uani 1 1 d . . . . .
H49 H 0.5542 0.3251 -0.1377 0.030 Uiso 1 1 calc R U . . .
C50 C 0.4317(3) 0.23564(18) -0.08113(17) 0.0191(6) Uani 1 1 d . . . . .
H50 H 0.3704 0.2577 -0.1184 0.023 Uiso 1 1 calc R U . . .
C51 C -0.2353(2) 0.45285(17) 0.14980(15) 0.0122(5) Uani 1 1 d . . . . .
C52 C -0.2774(3) 0.38531(17) 0.21210(16) 0.0160(6) Uani 1 1 d . . . . .
H52 H -0.2737 0.3299 0.2114 0.019 Uiso 1 1 calc R U . . .
C53 C -0.3250(3) 0.39924(18) 0.27545(16) 0.0156(6) Uani 1 1 d . . . . .
H53 H -0.3530 0.3527 0.3187 0.019 Uiso 1 1 calc R U . . .
C54 C -0.3330(2) 0.48096(17) 0.27746(15) 0.0132(5) Uani 1 1 d . . . . .
C55 C -0.2957(2) 0.54777(17) 0.21235(15) 0.0137(5) Uani 1 1 d . . . . .
H55 H -0.3044 0.6038 0.2113 0.016 Uiso 1 1 calc R U . . .
C56 C -0.2455(3) 0.53477(17) 0.14815(15) 0.0145(6) Uani 1 1 d . . . . .
H56 H -0.2190 0.5812 0.1042 0.017 Uiso 1 1 calc R U . . .
C57 C -0.3756(2) 0.49024(17) 0.35335(15) 0.0127(5) Uani 1 1 d . . . . .
C58 C -0.4104(3) 0.58412(17) 0.33859(14) 0.0142(6) Uani 1 1 d . . . . .
C59 C -0.5308(3) 0.61498(19) 0.33445(16) 0.0193(6) Uani 1 1 d . . . . .
H59 H -0.5951 0.5767 0.3452 0.023 Uiso 1 1 calc R U . . .
C60 C -0.5582(3) 0.7013(2) 0.31476(18) 0.0267(7) Uani 1 1 d . . . . .
H60 H -0.6407 0.7212 0.3123 0.032 Uiso 1 1 calc R U . . .
C61 C -0.4658(3) 0.75810(19) 0.29882(17) 0.0255(7) Uani 1 1 d . . . . .
H61 H -0.4848 0.8169 0.2845 0.031 Uiso 1 1 calc R U . . .
C62 C -0.3457(3) 0.72852(19) 0.30394(17) 0.0240(7) Uani 1 1 d . . . . .
H62 H -0.2818 0.7671 0.2932 0.029 Uiso 1 1 calc R U . . .
C63 C -0.3187(3) 0.64217(18) 0.32489(16) 0.0200(6) Uani 1 1 d . . . . .
H63 H -0.2360 0.6223 0.3300 0.024 Uiso 1 1 calc R U . . .
C64 C -0.2684(3) 0.46190(17) 0.40970(16) 0.0151(6) Uani 1 1 d . . . . .
C65 C -0.2789(3) 0.47466(19) 0.47935(16) 0.0199(6) Uani 1 1 d . . . . .
H65 H -0.3508 0.5014 0.4905 0.024 Uiso 1 1 calc R U . . .
C66 C -0.1863(3) 0.4489(2) 0.53184(18) 0.0271(7) Uani 1 1 d . . . . .
H66 H -0.1964 0.4572 0.5789 0.033 Uiso 1 1 calc R U . . .
C67 C -0.0798(3) 0.4115(2) 0.51682(19) 0.0310(8) Uani 1 1 d . . . . .
H67 H -0.0170 0.3933 0.5534 0.037 Uiso 1 1 calc R U . . .
C68 C -0.0655(3) 0.4007(2) 0.44756(19) 0.0265(7) Uani 1 1 d . . . . .
H68 H 0.0083 0.3761 0.4360 0.032 Uiso 1 1 calc R U . . .
C69 C -0.1592(3) 0.42569(18) 0.39456(17) 0.0192(6) Uani 1 1 d . . . . .
H69 H -0.1481 0.4178 0.3474 0.023 Uiso 1 1 calc R U . . .
C70 C -0.4871(3) 0.43409(17) 0.38483(15) 0.0134(5) Uani 1 1 d . . . . .
C71 C -0.5782(3) 0.43792(19) 0.33346(16) 0.0175(6) Uani 1 1 d . . . . .
H71 H -0.5693 0.4745 0.2811 0.021 Uiso 1 1 calc R U . . .
C72 C -0.6810(3) 0.38964(19) 0.35717(18) 0.0228(7) Uani 1 1 d . . . . .
H72 H -0.7415 0.3936 0.3213 0.027 Uiso 1 1 calc R U . . .
C73 C -0.6949(3) 0.33568(19) 0.43326(19) 0.0242(7) Uani 1 1 d . . . . .
H73 H -0.7646 0.3022 0.4498 0.029 Uiso 1 1 calc R U . . .
C74 C -0.6064(3) 0.33107(19) 0.48470(18) 0.0239(7) Uani 1 1 d . . . . .
H74 H -0.6157 0.2943 0.5370 0.029 Uiso 1 1 calc R U . . .
C75 C -0.5039(3) 0.37959(18) 0.46085(16) 0.0181(6) Uani 1 1 d . . . . .
H75 H -0.4440 0.3754 0.4972 0.022 Uiso 1 1 calc R U . . .
C76 C 0.0472(5) 0.5898(4) 0.2548(3) 0.0727(16) Uani 1 1 d . . . . .
H76A H 0.0421 0.5439 0.3064 0.087 Uiso 1 1 calc R U . . .
H76B H -0.0116 0.5786 0.2217 0.087 Uiso 1 1 calc R U . . .
C77 C 0.4145(3) 0.3886(2) 0.1571(2) 0.0358(8) Uani 1 1 d . . . . .
H77A H 0.4564 0.3618 0.2065 0.043 Uiso 1 1 calc R U . . .
H77B H 0.3267 0.3776 0.1667 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.965(3) . ?
Pd1 N3 2.080(2) . ?
Pd1 Cl1 2.3012(7) . ?
Pd1 Cl2 2.3272(7) . ?
Cl3 C76 1.729(5) . ?
Cl4 C76 1.789(6) . ?
Cl5 C77 1.766(4) . ?
Cl6 C77 1.774(4) . ?
N3 C23 1.321(3) . ?
N3 C2 1.376(4) . ?
N4 C23 1.354(3) . ?
N4 C3 1.376(4) . ?
N4 C4 1.504(3) . ?
N1 C1 1.348(3) . ?
N1 C24 1.393(3) . ?
N1 C51 1.439(3) . ?
N2 C1 1.353(3) . ?
N2 C25 1.397(3) . ?
N2 C26 1.432(3) . ?
C23 H23 0.9500 . ?
C2 C3 1.358(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C11 1.539(4) . ?
C4 C5 1.548(4) . ?
C4 C17 1.552(4) . ?
C5 C6 1.379(4) . ?
C5 C10 1.405(4) . ?
C6 C7 1.400(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C16 1.413(4) . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.388(4) . ?
C17 C18 1.403(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.341(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.383(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.412(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 C32 1.552(4) . ?
C30 C31 1.401(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C45 1.543(4) . ?
C32 C33 1.547(3) . ?
C32 C39 1.554(4) . ?
C33 C38 1.385(4) . ?
C33 C34 1.399(4) . ?
C34 C35 1.383(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.362(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.391(4) . ?
C39 C44 1.409(4) . ?
C40 C41 1.393(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.392(4) . ?
C45 C50 1.398(4) . ?
C46 C47 1.395(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.380(4) . ?
C51 C56 1.386(4) . ?
C52 C53 1.380(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.408(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(4) . ?
C54 C57 1.548(4) . ?
C55 C56 1.397(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.549(4) . ?
C57 C64 1.551(4) . ?
C57 C70 1.551(4) . ?
C58 C59 1.395(4) . ?
C58 C63 1.398(4) . ?
C59 C60 1.396(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.393(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.391(4) . ?
C64 C65 1.408(4) . ?
C65 C66 1.383(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.399(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.390(4) . ?
C70 C71 1.403(4) . ?
C71 C72 1.390(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.385(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 175.17(9) . . ?
C1 Pd1 Cl1 85.55(8) . . ?
N3 Pd1 Cl1 90.64(7) . . ?
C1 Pd1 Cl2 91.41(8) . . ?
N3 Pd1 Cl2 92.43(7) . . ?
Cl1 Pd1 Cl2 176.85(3) . . ?
C23 N3 C2 105.9(2) . . ?
C23 N3 Pd1 126.10(19) . . ?
C2 N3 Pd1 127.18(19) . . ?
C23 N4 C3 106.9(2) . . ?
C23 N4 C4 124.7(2) . . ?
C3 N4 C4 128.0(2) . . ?
C1 N1 C24 110.4(2) . . ?
C1 N1 C51 124.2(2) . . ?
C24 N1 C51 125.4(2) . . ?
C1 N2 C25 110.2(2) . . ?
C1 N2 C26 122.4(2) . . ?
C25 N2 C26 127.4(2) . . ?
N3 C23 N4 111.2(2) . . ?
N3 C23 H23 124.4 . . ?
N4 C23 H23 124.4 . . ?
C3 C2 N3 109.6(3) . . ?
C3 C2 H2 125.2 . . ?
N3 C2 H2 125.2 . . ?
C2 C3 N4 106.3(2) . . ?
C2 C3 H3 126.8 . . ?
N4 C3 H3 126.8 . . ?
N4 C4 C11 106.5(2) . . ?
N4 C4 C5 108.4(2) . . ?
C11 C4 C5 112.9(2) . . ?
N4 C4 C17 107.8(2) . . ?
C11 C4 C17 112.0(2) . . ?
C5 C4 C17 109.0(2) . . ?
C6 C5 C10 118.8(3) . . ?
C6 C5 C4 122.9(2) . . ?
C10 C5 C4 118.3(2) . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C5 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
C12 C11 C16 117.9(3) . . ?
C12 C11 C4 122.8(2) . . ?
C16 C11 C4 119.3(2) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 117.9(3) . . ?
C22 C17 C4 123.0(3) . . ?
C18 C17 C4 119.1(2) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.7(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N1 C1 N2 105.6(2) . . ?
N1 C1 Pd1 129.04(19) . . ?
N2 C1 Pd1 125.06(19) . . ?
C25 C24 N1 107.1(2) . . ?
C25 C24 H24 126.5 . . ?
N1 C24 H24 126.5 . . ?
C24 C25 N2 106.7(2) . . ?
C24 C25 H25 126.6 . . ?
N2 C25 H25 126.6 . . ?
C31 C26 C27 120.5(2) . . ?
C31 C26 N2 120.8(2) . . ?
C27 C26 N2 118.6(2) . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.2(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 117.9(2) . . ?
C30 C29 C32 125.5(2) . . ?
C28 C29 C32 116.6(2) . . ?
C29 C30 C31 121.0(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 119.5(3) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C45 C32 C33 112.0(2) . . ?
C45 C32 C29 105.1(2) . . ?
C33 C32 C29 112.4(2) . . ?
C45 C32 C39 112.3(2) . . ?
C33 C32 C39 105.9(2) . . ?
C29 C32 C39 109.3(2) . . ?
C38 C33 C34 117.4(2) . . ?
C38 C33 C32 123.2(3) . . ?
C34 C33 C32 119.2(2) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 120.7(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C44 117.2(3) . . ?
C40 C39 C32 124.5(2) . . ?
C44 C39 C32 118.2(2) . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.1(3) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 121.7(3) . . ?
C43 C44 H44 119.1 . . ?
C39 C44 H44 119.1 . . ?
C46 C45 C50 117.9(3) . . ?
C46 C45 C32 123.7(3) . . ?
C50 C45 C32 118.3(2) . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.3(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 120.1(3) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 121.4(3) . . ?
C49 C50 H50 119.3 . . ?
C45 C50 H50 119.3 . . ?
C52 C51 C56 121.2(2) . . ?
C52 C51 N1 119.0(2) . . ?
C56 C51 N1 119.7(2) . . ?
C51 C52 C53 119.2(2) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C52 C53 C54 121.5(3) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 117.7(2) . . ?
C55 C54 C57 123.9(2) . . ?
C53 C54 C57 118.4(2) . . ?
C54 C55 C56 121.6(2) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C51 C56 C55 118.7(3) . . ?
C51 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C54 C57 C58 110.3(2) . . ?
C54 C57 C64 108.4(2) . . ?
C58 C57 C64 108.2(2) . . ?
C54 C57 C70 107.3(2) . . ?
C58 C57 C70 110.6(2) . . ?
C64 C57 C70 112.0(2) . . ?
C59 C58 C63 117.7(3) . . ?
C59 C58 C57 122.7(3) . . ?
C63 C58 C57 119.5(3) . . ?
C58 C59 C60 120.9(3) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 119.5(3) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 C63 119.9(3) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C58 121.5(3) . . ?
C62 C63 H63 119.2 . . ?
C58 C63 H63 119.2 . . ?
C69 C64 C65 117.2(3) . . ?
C69 C64 C57 123.4(2) . . ?
C65 C64 C57 119.4(2) . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C67 C66 C65 120.9(3) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 119.1(3) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C64 C69 C68 121.2(3) . . ?
C64 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C75 C70 C71 117.1(3) . . ?
C75 C70 C57 124.7(2) . . ?
C71 C70 C57 118.2(2) . . ?
C72 C71 C70 121.7(3) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C73 C72 C71 119.8(3) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C72 119.3(3) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 C75 120.7(3) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C70 C75 C74 121.3(3) . . ?
C70 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
Cl3 C76 Cl4 111.2(3) . . ?
Cl3 C76 H76A 109.4 . . ?
Cl4 C76 H76A 109.4 . . ?
Cl3 C76 H76B 109.4 . . ?
Cl4 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
Cl5 C77 Cl6 110.6(2) . . ?
Cl5 C77 H77A 109.5 . . ?
Cl6 C77 H77A 109.5 . . ?
Cl5 C77 H77B 109.5 . . ?
Cl6 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N3 C23 N4 0.5(3) . . . . ?
Pd1 N3 C23 N4 -169.68(17) . . . . ?
C3 N4 C23 N3 -0.8(3) . . . . ?
C4 N4 C23 N3 -174.5(2) . . . . ?
C23 N3 C2 C3 0.0(3) . . . . ?
Pd1 N3 C2 C3 170.00(18) . . . . ?
N3 C2 C3 N4 -0.4(3) . . . . ?
C23 N4 C3 C2 0.7(3) . . . . ?
C4 N4 C3 C2 174.1(2) . . . . ?
C23 N4 C4 C11 -39.7(3) . . . . ?
C3 N4 C4 C11 147.9(2) . . . . ?
C23 N4 C4 C5 82.0(3) . . . . ?
C3 N4 C4 C5 -90.3(3) . . . . ?
C23 N4 C4 C17 -160.1(2) . . . . ?
C3 N4 C4 C17 27.6(3) . . . . ?
N4 C4 C5 C6 -13.0(4) . . . . ?
C11 C4 C5 C6 104.7(3) . . . . ?
C17 C4 C5 C6 -130.2(3) . . . . ?
N4 C4 C5 C10 165.8(3) . . . . ?
C11 C4 C5 C10 -76.4(3) . . . . ?
C17 C4 C5 C10 48.7(3) . . . . ?
C10 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C5 0.1(5) . . . . ?
C6 C5 C10 C9 0.3(5) . . . . ?
C4 C5 C10 C9 -178.6(3) . . . . ?
N4 C4 C11 C12 133.2(3) . . . . ?
C5 C4 C11 C12 14.3(4) . . . . ?
C17 C4 C11 C12 -109.2(3) . . . . ?
N4 C4 C11 C16 -47.7(3) . . . . ?
C5 C4 C11 C16 -166.6(2) . . . . ?
C17 C4 C11 C16 69.9(3) . . . . ?
C16 C11 C12 C13 -2.6(4) . . . . ?
C4 C11 C12 C13 176.6(3) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C11 -1.0(5) . . . . ?
C12 C11 C16 C15 2.7(4) . . . . ?
C4 C11 C16 C15 -176.5(3) . . . . ?
N4 C4 C17 C22 102.7(3) . . . . ?
C11 C4 C17 C22 -14.1(4) . . . . ?
C5 C4 C17 C22 -139.7(3) . . . . ?
N4 C4 C17 C18 -76.2(3) . . . . ?
C11 C4 C17 C18 166.9(2) . . . . ?
C5 C4 C17 C18 41.3(3) . . . . ?
C22 C17 C18 C19 -1.9(4) . . . . ?
C4 C17 C18 C19 177.1(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 2.3(5) . . . . ?
C19 C20 C21 C22 -2.2(5) . . . . ?
C18 C17 C22 C21 2.0(4) . . . . ?
C4 C17 C22 C21 -177.0(3) . . . . ?
C20 C21 C22 C17 0.1(5) . . . . ?
C24 N1 C1 N2 0.9(3) . . . . ?
C51 N1 C1 N2 -177.9(2) . . . . ?
C24 N1 C1 Pd1 -173.2(2) . . . . ?
C51 N1 C1 Pd1 8.0(4) . . . . ?
C25 N2 C1 N1 -0.9(3) . . . . ?
C26 N2 C1 N1 -178.3(2) . . . . ?
C25 N2 C1 Pd1 173.4(2) . . . . ?
C26 N2 C1 Pd1 -3.9(4) . . . . ?
C1 N1 C24 C25 -0.5(3) . . . . ?
C51 N1 C24 C25 178.3(3) . . . . ?
N1 C24 C25 N2 -0.1(3) . . . . ?
C1 N2 C25 C24 0.7(3) . . . . ?
C26 N2 C25 C24 177.9(3) . . . . ?
C1 N2 C26 C31 130.0(3) . . . . ?
C25 N2 C26 C31 -46.8(4) . . . . ?
C1 N2 C26 C27 -45.6(4) . . . . ?
C25 N2 C26 C27 137.5(3) . . . . ?
C31 C26 C27 C28 -3.2(4) . . . . ?
N2 C26 C27 C28 172.5(2) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C27 C28 C29 C30 5.8(4) . . . . ?
C27 C28 C29 C32 -173.5(3) . . . . ?
C28 C29 C30 C31 -5.7(4) . . . . ?
C32 C29 C30 C31 173.6(3) . . . . ?
C27 C26 C31 C30 3.3(4) . . . . ?
N2 C26 C31 C30 -172.3(3) . . . . ?
C29 C30 C31 C26 1.2(4) . . . . ?
C30 C29 C32 C45 129.5(3) . . . . ?
C28 C29 C32 C45 -51.3(3) . . . . ?
C30 C29 C32 C33 7.5(4) . . . . ?
C28 C29 C32 C33 -173.3(2) . . . . ?
C30 C29 C32 C39 -109.8(3) . . . . ?
C28 C29 C32 C39 69.5(3) . . . . ?
C45 C32 C33 C38 2.1(4) . . . . ?
C29 C32 C33 C38 120.1(3) . . . . ?
C39 C32 C33 C38 -120.6(3) . . . . ?
C45 C32 C33 C34 176.4(3) . . . . ?
C29 C32 C33 C34 -65.6(3) . . . . ?
C39 C32 C33 C34 53.7(3) . . . . ?
C38 C33 C34 C35 -1.6(5) . . . . ?
C32 C33 C34 C35 -176.3(3) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C34 C33 C38 C37 0.7(4) . . . . ?
C32 C33 C38 C37 175.1(3) . . . . ?
C36 C37 C38 C33 0.6(5) . . . . ?
C45 C32 C39 C40 111.0(3) . . . . ?
C33 C32 C39 C40 -126.5(3) . . . . ?
C29 C32 C39 C40 -5.3(4) . . . . ?
C45 C32 C39 C44 -71.8(3) . . . . ?
C33 C32 C39 C44 50.7(3) . . . . ?
C29 C32 C39 C44 171.9(2) . . . . ?
C44 C39 C40 C41 1.7(4) . . . . ?
C32 C39 C40 C41 178.9(3) . . . . ?
C39 C40 C41 C42 -1.5(5) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C39 -0.5(5) . . . . ?
C40 C39 C44 C43 -0.7(4) . . . . ?
C32 C39 C44 C43 -178.0(3) . . . . ?
C33 C32 C45 C46 -117.6(3) . . . . ?
C29 C32 C45 C46 120.1(3) . . . . ?
C39 C32 C45 C46 1.4(3) . . . . ?
C33 C32 C45 C50 67.2(3) . . . . ?
C29 C32 C45 C50 -55.1(3) . . . . ?
C39 C32 C45 C50 -173.8(2) . . . . ?
C50 C45 C46 C47 0.6(4) . . . . ?
C32 C45 C46 C47 -174.6(2) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C46 C47 C48 C49 -0.8(5) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
C48 C49 C50 C45 -0.1(4) . . . . ?
C46 C45 C50 C49 -0.6(4) . . . . ?
C32 C45 C50 C49 174.9(2) . . . . ?
C1 N1 C51 C52 -45.6(4) . . . . ?
C24 N1 C51 C52 135.8(3) . . . . ?
C1 N1 C51 C56 132.5(3) . . . . ?
C24 N1 C51 C56 -46.1(4) . . . . ?
C56 C51 C52 C53 -3.3(4) . . . . ?
N1 C51 C52 C53 174.7(2) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C52 C53 C54 C55 2.4(4) . . . . ?
C52 C53 C54 C57 -174.1(3) . . . . ?
C53 C54 C55 C56 -3.4(4) . . . . ?
C57 C54 C55 C56 172.9(3) . . . . ?
C52 C51 C56 C55 2.4(4) . . . . ?
N1 C51 C56 C55 -175.7(2) . . . . ?
C54 C55 C56 C51 1.1(4) . . . . ?
C55 C54 C57 C58 18.4(4) . . . . ?
C53 C54 C57 C58 -165.3(2) . . . . ?
C55 C54 C57 C64 -99.8(3) . . . . ?
C53 C54 C57 C64 76.5(3) . . . . ?
C55 C54 C57 C70 139.0(3) . . . . ?
C53 C54 C57 C70 -44.7(3) . . . . ?
C54 C57 C58 C59 102.6(3) . . . . ?
C64 C57 C58 C59 -139.0(3) . . . . ?
C70 C57 C58 C59 -16.0(3) . . . . ?
C54 C57 C58 C63 -74.1(3) . . . . ?
C64 C57 C58 C63 44.3(3) . . . . ?
C70 C57 C58 C63 167.3(2) . . . . ?
C63 C58 C59 C60 2.1(4) . . . . ?
C57 C58 C59 C60 -174.6(3) . . . . ?
C58 C59 C60 C61 0.1(4) . . . . ?
C59 C60 C61 C62 -1.2(5) . . . . ?
C60 C61 C62 C63 0.1(4) . . . . ?
C61 C62 C63 C58 2.2(4) . . . . ?
C59 C58 C63 C62 -3.2(4) . . . . ?
C57 C58 C63 C62 173.6(2) . . . . ?
C54 C57 C64 C69 -6.6(4) . . . . ?
C58 C57 C64 C69 -126.1(3) . . . . ?
C70 C57 C64 C69 111.7(3) . . . . ?
C54 C57 C64 C65 171.9(2) . . . . ?
C58 C57 C64 C65 52.3(3) . . . . ?
C70 C57 C64 C65 -69.9(3) . . . . ?
C69 C64 C65 C66 -2.7(4) . . . . ?
C57 C64 C65 C66 178.8(3) . . . . ?
C64 C65 C66 C67 1.3(5) . . . . ?
C65 C66 C67 C68 0.8(5) . . . . ?
C66 C67 C68 C69 -1.5(5) . . . . ?
C65 C64 C69 C68 1.9(4) . . . . ?
C57 C64 C69 C68 -179.6(3) . . . . ?
C67 C68 C69 C64 0.1(5) . . . . ?
C54 C57 C70 C75 134.5(3) . . . . ?
C58 C57 C70 C75 -105.2(3) . . . . ?
C64 C57 C70 C75 15.6(3) . . . . ?
C54 C57 C70 C71 -45.4(3) . . . . ?
C58 C57 C70 C71 74.9(3) . . . . ?
C64 C57 C70 C71 -164.3(2) . . . . ?
C75 C70 C71 C72 0.1(4) . . . . ?
C57 C70 C71 C72 -180.0(2) . . . . ?
C70 C71 C72 C73 -0.4(4) . . . . ?
C71 C72 C73 C74 0.4(4) . . . . ?
C72 C73 C74 C75 -0.3(4) . . . . ?
C71 C70 C75 C74 0.0(4) . . . . ?
C57 C70 C75 C74 -179.9(3) . . . . ?
C73 C74 C75 C70 0.0(4) . . . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1585920'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H53 Cl2 N3 O2 Pd'
_chemical_formula_weight         1049.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6752(9)
_cell_length_b                   13.2902(9)
_cell_length_c                   16.9619(13)
_cell_angle_alpha                92.605(2)
_cell_angle_beta                 108.9860(10)
_cell_angle_gamma                107.7310(10)
_cell_volume                     2540.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3092
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.29

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   0.926
_exptl_transmission_factor_max   0.936
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19125
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12580
_reflns_number_gt                9169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0241P)²+1.5649P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12580
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.18348(2) 0.31853(2) 0.52429(2) 0.01361(7) Uani 1 1 d . . . . .
Cl1 Cl 0.21346(6) 0.17961(6) 0.59492(5) 0.02104(18) Uani 1 1 d . . . . .
Cl2 Cl 0.16602(7) 0.46149(7) 0.45473(6) 0.0257(2) Uani 1 1 d . . . . .
N1 N 0.4283(2) 0.35514(19) 0.52303(15) 0.0115(5) Uani 1 1 d . . . . .
N2 N 0.4287(2) 0.46306(19) 0.62072(15) 0.0127(5) Uani 1 1 d . . . . .
N3 N -0.0006(2) 0.2519(2) 0.49137(17) 0.0193(6) Uani 1 1 d . . . . .
C1 C 0.3556(2) 0.3818(2) 0.55688(19) 0.0124(6) Uani 1 1 d . . . . .
C2 C 0.5457(3) 0.4211(2) 0.56420(19) 0.0140(6) Uani 1 1 d . . . . .
H2 H 0.6124 0.4190 0.5511 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5460(3) 0.4881(2) 0.6260(2) 0.0150(6) Uani 1 1 d . . . . .
H3 H 0.6131 0.5421 0.6655 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3906(3) 0.2677(2) 0.45563(19) 0.0132(6) Uani 1 1 d . . . . .
C5 C 0.4545(2) 0.1984(2) 0.46318(19) 0.0148(6) Uani 1 1 d . . . . .
H5 H 0.5226 0.2090 0.5121 0.018 Uiso 1 1 calc R U . . .
C6 C 0.4182(2) 0.1132(2) 0.39879(19) 0.0148(7) Uani 1 1 d . . . . .
H6 H 0.4623 0.0660 0.4042 0.018 Uiso 1 1 calc R U . . .
C7 C 0.3190(2) 0.0955(2) 0.32679(19) 0.0128(6) Uani 1 1 d . . . . .
C8 C 0.2545(2) 0.1654(2) 0.3217(2) 0.0156(7) Uani 1 1 d . . . . .
H8 H 0.1846 0.1533 0.2739 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2901(2) 0.2521(2) 0.38497(19) 0.0144(6) Uani 1 1 d . . . . .
H9 H 0.2465 0.2998 0.3798 0.017 Uiso 1 1 calc R U . . .
C10 C 0.2745(2) 0.0013(2) 0.25311(19) 0.0122(6) Uani 1 1 d . . . . .
C11 C 0.2932(2) 0.0421(2) 0.1734(2) 0.0133(6) Uani 1 1 d . . . . .
C12 C 0.3228(3) 0.1486(2) 0.1628(2) 0.0169(7) Uani 1 1 d . . . . .
H12 H 0.3336 0.2012 0.2073 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3370(3) 0.1805(3) 0.0892(2) 0.0195(7) Uani 1 1 d . . . . .
H13 H 0.3563 0.2541 0.0837 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3234(3) 0.1061(3) 0.0236(2) 0.0202(7) Uani 1 1 d . . . . .
H14 H 0.3335 0.1278 -0.0268 0.024 Uiso 1 1 calc R U . . .
C15 C 0.2949(3) -0.0007(3) 0.0330(2) 0.0196(7) Uani 1 1 d . . . . .
H15 H 0.2851 -0.0527 -0.0114 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2805(3) -0.0323(3) 0.1063(2) 0.0172(7) Uani 1 1 d . . . . .
H16 H 0.2615 -0.1060 0.1116 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1415(3) -0.0585(2) 0.2373(2) 0.0154(7) Uani 1 1 d . . . . .
C18 C 0.0557(3) -0.0945(3) 0.1575(2) 0.0224(7) Uani 1 1 d . . . . .
H18 H 0.0765 -0.0785 0.1094 0.027 Uiso 1 1 calc R U . . .
C19 C -0.0612(3) -0.1540(3) 0.1467(2) 0.0305(9) Uani 1 1 d . . . . .
H19 H -0.1186 -0.1791 0.0913 0.037 Uiso 1 1 calc R U . . .
C20 C -0.0940(3) -0.1768(3) 0.2153(3) 0.0301(9) Uani 1 1 d . . . . .
H20 H -0.1734 -0.2177 0.2077 0.036 Uiso 1 1 calc R U . . .
C21 C -0.0098(3) -0.1393(3) 0.2956(2) 0.0301(9) Uani 1 1 d . . . . .
H21 H -0.0314 -0.1539 0.3436 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1067(3) -0.0801(3) 0.3060(2) 0.0239(8) Uani 1 1 d . . . . .
H22 H 0.1636 -0.0539 0.3615 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3451(2) -0.0766(2) 0.27725(19) 0.0133(6) Uani 1 1 d . . . . .
C24 C 0.2965(3) -0.1791(2) 0.2915(2) 0.0168(7) Uani 1 1 d . . . . .
H24 H 0.2167 -0.2037 0.2890 0.020 Uiso 1 1 calc R U . . .
C25 C 0.3632(3) -0.2468(3) 0.3095(2) 0.0199(7) Uani 1 1 d . . . . .
H25 H 0.3279 -0.3176 0.3178 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4804(3) -0.2119(2) 0.31538(19) 0.0168(7) Uani 1 1 d . . . . .
H26 H 0.5259 -0.2580 0.3284 0.020 Uiso 1 1 calc R U . . .
C27 C 0.5308(3) -0.1090(2) 0.30205(19) 0.0153(7) Uani 1 1 d . . . . .
H27 H 0.6116 -0.0840 0.3068 0.018 Uiso 1 1 calc R U . . .
C28 C 0.4637(2) -0.0425(2) 0.28191(19) 0.0144(6) Uani 1 1 d . . . . .
H28 H 0.4983 0.0271 0.2711 0.017 Uiso 1 1 calc R U . . .
C29 C 0.3895(2) 0.5129(2) 0.67792(19) 0.0134(6) Uani 1 1 d . . . . .
C30 C 0.4129(3) 0.6222(2) 0.6878(2) 0.0172(7) Uani 1 1 d . . . . .
H30 H 0.4561 0.6654 0.6578 0.021 Uiso 1 1 calc R U . . .
C31 C 0.3720(3) 0.6687(2) 0.7425(2) 0.0172(7) Uani 1 1 d . . . . .
H31 H 0.3879 0.7438 0.7493 0.021 Uiso 1 1 calc R U . . .
C32 C 0.3089(3) 0.6071(2) 0.78689(19) 0.0138(6) Uani 1 1 d . . . . .
C33 C 0.2875(3) 0.4965(2) 0.7757(2) 0.0188(7) Uani 1 1 d . . . . .
H33 H 0.2448 0.4528 0.8057 0.023 Uiso 1 1 calc R U . . .
C34 C 0.3272(3) 0.4498(2) 0.7220(2) 0.0174(7) Uani 1 1 d . . . . .
H34 H 0.3119 0.3747 0.7152 0.021 Uiso 1 1 calc R U . . .
C35 C 0.2649(3) 0.6552(2) 0.85010(19) 0.0146(6) Uani 1 1 d . . . . .
C36 C 0.3544(3) 0.6725(2) 0.94118(19) 0.0143(6) Uani 1 1 d . . . . .
C37 C 0.4460(3) 0.6301(2) 0.9634(2) 0.0165(7) Uani 1 1 d . . . . .
H37 H 0.4550 0.5875 0.9212 0.020 Uiso 1 1 calc R U . . .
C38 C 0.5242(3) 0.6490(3) 1.0459(2) 0.0216(7) Uani 1 1 d . . . . .
H38 H 0.5870 0.6206 1.0592 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5121(3) 0.7090(3) 1.1096(2) 0.0216(7) Uani 1 1 d . . . . .
H39 H 0.5656 0.7217 1.1662 0.026 Uiso 1 1 calc R U . . .
C40 C 0.4196(3) 0.7501(2) 1.0883(2) 0.0205(7) Uani 1 1 d . . . . .
H40 H 0.4093 0.7908 1.1310 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3427(3) 0.7325(2) 1.0057(2) 0.0176(7) Uani 1 1 d . . . . .
H41 H 0.2805 0.7618 0.9925 0.021 Uiso 1 1 calc R U . . .
C42 C 0.2551(3) 0.7659(2) 0.8306(2) 0.0165(7) Uani 1 1 d . . . . .
C43 C 0.3585(3) 0.8557(2) 0.8570(2) 0.0186(7) Uani 1 1 d . . . . .
H43 H 0.4323 0.8472 0.8865 0.022 Uiso 1 1 calc R U . . .
C44 C 0.3565(3) 0.9563(3) 0.8414(2) 0.0252(8) Uani 1 1 d . . . . .
H44 H 0.4281 1.0158 0.8601 0.030 Uiso 1 1 calc R U . . .
C45 C 0.2505(3) 0.9705(3) 0.7985(2) 0.0311(9) Uani 1 1 d . . . . .
H45 H 0.2489 1.0396 0.7877 0.037 Uiso 1 1 calc R U . . .
C46 C 0.1466(3) 0.8838(3) 0.7714(3) 0.0344(10) Uani 1 1 d . . . . .
H46 H 0.0733 0.8931 0.7418 0.041 Uiso 1 1 calc R U . . .
C47 C 0.1497(3) 0.7824(3) 0.7876(2) 0.0249(8) Uani 1 1 d . . . . .
H47 H 0.0777 0.7233 0.7687 0.030 Uiso 1 1 calc R U . . .
C48 C 0.1435(3) 0.5736(2) 0.8425(2) 0.0158(7) Uani 1 1 d . . . . .
C49 C 0.1201(3) 0.5321(2) 0.9110(2) 0.0187(7) Uani 1 1 d . . . . .
H49 H 0.1801 0.5553 0.9655 0.022 Uiso 1 1 calc R U . . .
C50 C 0.0107(3) 0.4571(3) 0.9015(2) 0.0254(8) Uani 1 1 d . . . . .
H50 H -0.0027 0.4289 0.9492 0.030 Uiso 1 1 calc R U . . .
C51 C -0.0780(3) 0.4238(3) 0.8235(2) 0.0301(9) Uani 1 1 d . . . . .
H51 H -0.1535 0.3744 0.8172 0.036 Uiso 1 1 calc R U . . .
C52 C -0.0558(3) 0.4632(3) 0.7541(2) 0.0328(9) Uani 1 1 d . . . . .
H52 H -0.1163 0.4400 0.6998 0.039 Uiso 1 1 calc R U . . .
C53 C 0.0532(3) 0.5358(3) 0.7631(2) 0.0251(8) Uani 1 1 d . . . . .
H53 H 0.0674 0.5606 0.7146 0.030 Uiso 1 1 calc R U . . .
C54 C -0.0647(3) 0.3137(3) 0.4963(3) 0.0304(9) Uani 1 1 d . . . . .
H54 H -0.0259 0.3888 0.5129 0.036 Uiso 1 1 calc R U . . .
C55 C -0.1860(3) 0.2719(3) 0.4781(3) 0.0478(13) Uani 1 1 d . . . . .
H55 H -0.2294 0.3176 0.4821 0.057 Uiso 1 1 calc R U . . .
C56 C -0.2424(3) 0.1632(3) 0.4539(3) 0.0516(14) Uani 1 1 d . . . . .
H56 H -0.3255 0.1328 0.4409 0.062 Uiso 1 1 calc R U . . .
C57 C -0.1769(3) 0.0990(3) 0.4489(3) 0.0388(11) Uani 1 1 d . . . . .
H57 H -0.2138 0.0237 0.4330 0.047 Uiso 1 1 calc R U . . .
C58 C -0.0568(3) 0.1462(3) 0.4674(2) 0.0263(8) Uani 1 1 d . . . . .
H58 H -0.0120 0.1019 0.4629 0.032 Uiso 1 1 calc R U . . .
O1 O 0.1299(2) 0.3358(2) 0.06659(17) 0.0353(6) Uani 1 1 d . . . . .
O2 O 0.2118(2) 0.3561(2) 0.20715(18) 0.0405(7) Uani 1 1 d . . . . .
C59 C 0.3194(4) 0.4607(3) 0.1293(3) 0.0416(10) Uani 1 1 d . . . . .
H59A H 0.3222 0.5327 0.1479 0.062 Uiso 1 1 calc R U . . .
H59B H 0.3107 0.4530 0.0696 0.062 Uiso 1 1 calc R U . . .
H59C H 0.3929 0.4498 0.1631 0.062 Uiso 1 1 calc R U . . .
C60 C 0.2178(3) 0.3806(3) 0.1404(3) 0.0295(9) Uani 1 1 d . . . . .
C61 C 0.0204(3) 0.2583(3) 0.0686(3) 0.0370(10) Uani 1 1 d . . . . .
H61A H -0.0451 0.2522 0.0152 0.044 Uiso 1 1 calc R U . . .
H61B H 0.0010 0.2857 0.1155 0.044 Uiso 1 1 calc R U . . .
C62 C 0.0278(3) 0.1509(3) 0.0797(2) 0.0341(9) Uani 1 1 d . . . . .
H62A H 0.0568 0.1269 0.0379 0.051 Uiso 1 1 calc R U . . .
H62B H -0.0510 0.1007 0.0719 0.051 Uiso 1 1 calc R U . . .
H62C H 0.0825 0.1539 0.1367 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.957(3) . ?
Pd1 N3 2.095(2) . ?
Pd1 Cl1 2.3066(9) . ?
Pd1 Cl2 2.3110(9) . ?
N1 C1 1.352(3) . ?
N1 C2 1.394(4) . ?
N1 C4 1.439(3) . ?
N2 C1 1.353(4) . ?
N2 C3 1.392(4) . ?
N2 C29 1.444(3) . ?
N3 C54 1.336(4) . ?
N3 C58 1.341(4) . ?
C2 C3 1.342(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 C9 1.387(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(4) . ?
C7 C10 1.554(4) . ?
C8 C9 1.392(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.541(4) . ?
C10 C23 1.551(4) . ?
C10 C17 1.555(4) . ?
C11 C12 1.386(4) . ?
C11 C16 1.408(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 C22 1.387(5) . ?
C18 C19 1.397(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 C28 1.406(4) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 C34 1.387(4) . ?
C30 C31 1.402(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(4) . ?
C32 C35 1.553(4) . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.548(4) . ?
C35 C48 1.549(4) . ?
C35 C42 1.556(4) . ?
C36 C37 1.392(4) . ?
C36 C41 1.399(4) . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.387(4) . ?
C42 C43 1.400(4) . ?
C43 C44 1.382(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.387(5) . ?
C48 C53 1.401(4) . ?
C49 C50 1.394(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.385(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
O1 C60 1.336(4) . ?
O1 C61 1.467(4) . ?
O2 C60 1.211(5) . ?
C59 C60 1.473(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C62 1.474(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 179.04(12) . . ?
C1 Pd1 Cl1 88.07(9) . . ?
N3 Pd1 Cl1 91.79(8) . . ?
C1 Pd1 Cl2 88.35(9) . . ?
N3 Pd1 Cl2 91.79(8) . . ?
Cl1 Pd1 Cl2 176.38(3) . . ?
C1 N1 C2 111.0(2) . . ?
C1 N1 C4 124.6(2) . . ?
C2 N1 C4 124.3(2) . . ?
C1 N2 C3 111.1(2) . . ?
C1 N2 C29 123.8(2) . . ?
C3 N2 C29 125.0(2) . . ?
C54 N3 C58 118.2(3) . . ?
C54 N3 Pd1 120.6(2) . . ?
C58 N3 Pd1 121.1(2) . . ?
N2 C1 N1 104.6(2) . . ?
N2 C1 Pd1 126.4(2) . . ?
N1 C1 Pd1 129.1(2) . . ?
C3 C2 N1 106.6(2) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 120.7(3) . . ?
C5 C4 N1 119.1(3) . . ?
C9 C4 N1 120.2(2) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 C10 123.6(2) . . ?
C8 C7 C10 118.7(3) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C4 C9 C8 118.8(3) . . ?
C4 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C23 106.7(2) . . ?
C11 C10 C7 111.1(2) . . ?
C23 C10 C7 110.5(2) . . ?
C11 C10 C17 111.9(2) . . ?
C23 C10 C17 109.5(2) . . ?
C7 C10 C17 107.0(2) . . ?
C12 C11 C16 116.8(3) . . ?
C12 C11 C10 124.4(3) . . ?
C16 C11 C10 118.9(3) . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C22 117.8(3) . . ?
C18 C17 C10 123.2(3) . . ?
C22 C17 C10 119.0(3) . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 121.5(3) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C28 118.2(3) . . ?
C24 C23 C10 123.5(3) . . ?
C28 C23 C10 118.3(3) . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.3(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 120.6(3) . . ?
C30 C29 N2 120.2(3) . . ?
C34 C29 N2 119.2(3) . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 117.9(3) . . ?
C31 C32 C35 123.2(3) . . ?
C33 C32 C35 118.8(3) . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C29 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C36 C35 C48 109.8(3) . . ?
C36 C35 C32 109.9(2) . . ?
C48 C35 C32 107.3(2) . . ?
C36 C35 C42 107.6(2) . . ?
C48 C35 C42 111.7(2) . . ?
C32 C35 C42 110.6(3) . . ?
C37 C36 C41 117.4(3) . . ?
C37 C36 C35 123.7(3) . . ?
C41 C36 C35 118.8(3) . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 118.3(3) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C36 121.4(3) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?
C47 C42 C43 116.9(3) . . ?
C47 C42 C35 124.3(3) . . ?
C43 C42 C35 118.8(3) . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 121.7(3) . . ?
C42 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C53 117.3(3) . . ?
C49 C48 C35 123.0(3) . . ?
C53 C48 C35 119.6(3) . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.1(3) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C48 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
N3 C54 C55 122.2(3) . . ?
N3 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C56 C55 C54 119.0(3) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C55 C56 C57 119.2(3) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C58 118.7(3) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 H57 120.7 . . ?
N3 C58 C57 122.8(3) . . ?
N3 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C60 O1 C61 117.5(3) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O2 C60 O1 122.7(4) . . ?
O2 C60 C59 125.7(4) . . ?
O1 C60 C59 111.7(4) . . ?
O1 C61 C62 113.7(3) . . ?
O1 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
O1 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.9(3) . . . . ?
C29 N2 C1 N1 -176.4(3) . . . . ?
C3 N2 C1 Pd1 -179.8(2) . . . . ?
C29 N2 C1 Pd1 3.0(4) . . . . ?
C2 N1 C1 N2 -1.4(3) . . . . ?
C4 N1 C1 N2 176.3(3) . . . . ?
C2 N1 C1 Pd1 179.3(2) . . . . ?
C4 N1 C1 Pd1 -3.0(5) . . . . ?
C1 N1 C2 C3 1.4(4) . . . . ?
C4 N1 C2 C3 -176.3(3) . . . . ?
N1 C2 C3 N2 -0.8(3) . . . . ?
C1 N2 C3 C2 0.0(4) . . . . ?
C29 N2 C3 C2 177.2(3) . . . . ?
C1 N1 C4 C5 -132.9(3) . . . . ?
C2 N1 C4 C5 44.5(4) . . . . ?
C1 N1 C4 C9 45.7(4) . . . . ?
C2 N1 C4 C9 -136.8(3) . . . . ?
C9 C4 C5 C6 0.8(5) . . . . ?
N1 C4 C5 C6 179.5(3) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C5 C6 C7 C10 -179.8(3) . . . . ?
C6 C7 C8 C9 2.2(5) . . . . ?
C10 C7 C8 C9 -179.2(3) . . . . ?
C5 C4 C9 C8 0.1(5) . . . . ?
N1 C4 C9 C8 -178.6(3) . . . . ?
C7 C8 C9 C4 -1.6(5) . . . . ?
C6 C7 C10 C11 -110.5(3) . . . . ?
C8 C7 C10 C11 71.1(3) . . . . ?
C6 C7 C10 C23 7.8(4) . . . . ?
C8 C7 C10 C23 -170.7(3) . . . . ?
C6 C7 C10 C17 127.0(3) . . . . ?
C8 C7 C10 C17 -51.4(4) . . . . ?
C23 C10 C11 C12 -132.8(3) . . . . ?
C7 C10 C11 C12 -12.2(4) . . . . ?
C17 C10 C11 C12 107.4(3) . . . . ?
C23 C10 C11 C16 46.8(3) . . . . ?
C7 C10 C11 C16 167.4(2) . . . . ?
C17 C10 C11 C16 -73.0(3) . . . . ?
C16 C11 C12 C13 1.2(4) . . . . ?
C10 C11 C12 C13 -179.2(3) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
C10 C11 C16 C15 179.3(3) . . . . ?
C11 C10 C17 C18 15.5(4) . . . . ?
C23 C10 C17 C18 -102.6(3) . . . . ?
C7 C10 C17 C18 137.5(3) . . . . ?
C11 C10 C17 C22 -166.4(3) . . . . ?
C23 C10 C17 C22 75.4(3) . . . . ?
C7 C10 C17 C22 -44.5(4) . . . . ?
C22 C17 C18 C19 -2.3(5) . . . . ?
C10 C17 C18 C19 175.7(3) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C18 C17 C22 C21 2.2(5) . . . . ?
C10 C17 C22 C21 -175.9(3) . . . . ?
C20 C21 C22 C17 -0.8(5) . . . . ?
C11 C10 C23 C24 -128.2(3) . . . . ?
C7 C10 C23 C24 110.8(3) . . . . ?
C17 C10 C23 C24 -6.9(4) . . . . ?
C11 C10 C23 C28 49.4(3) . . . . ?
C7 C10 C23 C28 -71.6(3) . . . . ?
C17 C10 C23 C28 170.7(3) . . . . ?
C28 C23 C24 C25 -0.3(5) . . . . ?
C10 C23 C24 C25 177.3(3) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C23 2.0(5) . . . . ?
C24 C23 C28 C27 -1.4(4) . . . . ?
C10 C23 C28 C27 -179.2(3) . . . . ?
C1 N2 C29 C30 -124.5(3) . . . . ?
C3 N2 C29 C30 58.7(4) . . . . ?
C1 N2 C29 C34 54.8(4) . . . . ?
C3 N2 C29 C34 -122.0(3) . . . . ?
C34 C29 C30 C31 -0.5(4) . . . . ?
N2 C29 C30 C31 178.8(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C30 C31 C32 C35 178.2(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C35 C32 C33 C34 -178.4(3) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C30 C29 C34 C33 0.4(5) . . . . ?
N2 C29 C34 C33 -178.9(3) . . . . ?
C31 C32 C35 C36 -96.1(3) . . . . ?
C33 C32 C35 C36 81.8(3) . . . . ?
C31 C32 C35 C48 144.6(3) . . . . ?
C33 C32 C35 C48 -37.5(4) . . . . ?
C31 C32 C35 C42 22.5(4) . . . . ?
C33 C32 C35 C42 -159.5(3) . . . . ?
C48 C35 C36 C37 105.3(3) . . . . ?
C32 C35 C36 C37 -12.4(4) . . . . ?
C42 C35 C36 C37 -132.9(3) . . . . ?
C48 C35 C36 C41 -73.6(3) . . . . ?
C32 C35 C36 C41 168.6(3) . . . . ?
C42 C35 C36 C41 48.2(4) . . . . ?
C41 C36 C37 C38 -1.6(5) . . . . ?
C35 C36 C37 C38 179.4(3) . . . . ?
C36 C37 C38 C39 1.5(5) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C39 C40 C41 C36 0.5(5) . . . . ?
C37 C36 C41 C40 0.6(5) . . . . ?
C35 C36 C41 C40 179.7(3) . . . . ?
C36 C35 C42 C47 -138.9(3) . . . . ?
C48 C35 C42 C47 -18.3(4) . . . . ?
C32 C35 C42 C47 101.1(3) . . . . ?
C36 C35 C42 C43 41.6(4) . . . . ?
C48 C35 C42 C43 162.2(3) . . . . ?
C32 C35 C42 C43 -78.4(3) . . . . ?
C47 C42 C43 C44 0.1(5) . . . . ?
C35 C42 C43 C44 179.6(3) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C44 C45 C46 C47 0.1(5) . . . . ?
C43 C42 C47 C46 0.0(5) . . . . ?
C35 C42 C47 C46 -179.5(3) . . . . ?
C45 C46 C47 C42 -0.1(5) . . . . ?
C36 C35 C48 C49 5.3(4) . . . . ?
C32 C35 C48 C49 124.6(3) . . . . ?
C42 C35 C48 C49 -114.0(3) . . . . ?
C36 C35 C48 C53 -172.2(3) . . . . ?
C32 C35 C48 C53 -52.8(4) . . . . ?
C42 C35 C48 C53 68.5(3) . . . . ?
C53 C48 C49 C50 -1.1(5) . . . . ?
C35 C48 C49 C50 -178.6(3) . . . . ?
C48 C49 C50 C51 -1.1(5) . . . . ?
C49 C50 C51 C52 2.0(5) . . . . ?
C50 C51 C52 C53 -0.7(6) . . . . ?
C51 C52 C53 C48 -1.5(6) . . . . ?
C49 C48 C53 C52 2.4(5) . . . . ?
C35 C48 C53 C52 180.0(3) . . . . ?
C58 N3 C54 C55 0.4(6) . . . . ?
Pd1 N3 C54 C55 -177.6(3) . . . . ?
N3 C54 C55 C56 -0.1(7) . . . . ?
C54 C55 C56 C57 0.3(8) . . . . ?
C55 C56 C57 C58 -0.7(7) . . . . ?
C54 N3 C58 C57 -0.9(6) . . . . ?
Pd1 N3 C58 C57 177.0(3) . . . . ?
C56 C57 C58 N3 1.1(7) . . . . ?
C61 O1 C60 O2 3.2(5) . . . . ?
C61 O1 C60 C59 -177.0(3) . . . . ?
C60 O1 C61 C62 -79.4(4) . . . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.105

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1585921'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H92 Br6 Cl4 N6 Pd2'
_chemical_formula_weight         2428.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2472(4)
_cell_length_b                   31.4274(13)
_cell_length_c                   17.7065(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.3590(10)
_cell_angle_gamma                90
_cell_volume                     5103.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6590
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.57

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   0.627
_exptl_transmission_factor_max   0.658
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.859
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38498
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.328
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23942
_reflns_number_gt                18280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0858P)²+10.0448P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.718(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         23942
_refine_ls_number_parameters     1226
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.76633(8) 0.19277(2) 0.15211(4) 0.01077(16) Uani 1 1 d . . . . .
Br1 Br 0.95015(14) 0.24725(4) 0.17246(8) 0.0283(3) Uani 1 1 d . . . . .
Br2 Br 0.55790(17) 0.14635(5) 0.13789(9) 0.0408(4) Uani 1 1 d . . . . .
Br3 Br 0.90849(19) 0.03449(4) 0.31803(8) 0.0386(4) Uani 1 1 d . . . . .
N1 N 0.6375(9) 0.2567(3) 0.0413(5) 0.0113(18) Uani 1 1 d . U . . .
N2 N 0.5217(10) 0.2566(3) 0.1405(5) 0.0135(18) Uani 1 1 d . U . . .
N3 N 0.9141(11) 0.1443(3) 0.1919(5) 0.016(2) Uani 1 1 d . . . . .
C1 C 0.6357(12) 0.2379(3) 0.1094(6) 0.012(2) Uani 1 1 d . U . . .
C2 C 0.5292(11) 0.2868(4) 0.0292(6) 0.014(2) Uani 1 1 d . . . . .
H2 H 0.5095 0.3046 -0.0144 0.016 Uiso 1 1 calc R U . . .
C3 C 0.4552(13) 0.2866(4) 0.0911(6) 0.017(2) Uani 1 1 d . U . . .
H3 H 0.3738 0.3038 0.0986 0.020 Uiso 1 1 calc R U . . .
C4 C 0.7378(12) 0.2457(3) -0.0120(6) 0.0135(10) Uani 1 1 d . U . . .
C5 C 0.8372(12) 0.2756(3) -0.0293(6) 0.0136(10) Uani 1 1 d . U . . .
H5 H 0.8389 0.3031 -0.0068 0.016 Uiso 1 1 calc R U . . .
C6 C 0.9349(12) 0.2654(3) -0.0796(6) 0.0135(10) Uani 1 1 d . U . . .
H6 H 1.0011 0.2864 -0.0929 0.016 Uiso 1 1 calc R U . . .
C7 C 0.9372(12) 0.2248(3) -0.1108(6) 0.0136(10) Uani 1 1 d . U . . .
C8 C 0.8386(11) 0.1952(4) -0.0906(5) 0.0136(10) Uani 1 1 d . U . . .
H8 H 0.8399 0.1672 -0.1109 0.016 Uiso 1 1 calc R U . . .
C9 C 0.7379(12) 0.2049(3) -0.0416(6) 0.0136(10) Uani 1 1 d . U . . .
H9 H 0.6706 0.1842 -0.0287 0.016 Uiso 1 1 calc R U . . .
C10 C 1.0407(11) 0.2112(3) -0.1694(5) 0.0078(19) Uani 1 1 d . U . . .
C11 C 1.1581(11) 0.2453(3) -0.1771(5) 0.010(2) Uani 1 1 d . U . . .
C12 C 1.3097(12) 0.2396(4) -0.1550(6) 0.015(2) Uani 1 1 d . . . . .
H12 H 1.3440 0.2135 -0.1325 0.018 Uiso 1 1 calc R U . . .
C13 C 1.4080(12) 0.2712(4) -0.1656(6) 0.016(2) Uani 1 1 d . U . . .
H13 H 1.5093 0.2663 -0.1516 0.020 Uiso 1 1 calc R U . . .
C14 C 1.3604(12) 0.3106(4) -0.1969(6) 0.016(2) Uani 1 1 d . . . . .
H14 H 1.4277 0.3330 -0.2014 0.020 Uiso 1 1 calc R U . . .
C15 C 1.2120(13) 0.3160(3) -0.2212(6) 0.015(2) Uani 1 1 d . . . . .
H15 H 1.1784 0.3419 -0.2447 0.018 Uiso 1 1 calc R U . . .
C16 C 1.1140(12) 0.2843(3) -0.2116(6) 0.013(2) Uani 1 1 d . U . . .
H16 H 1.0135 0.2889 -0.2287 0.015 Uiso 1 1 calc R U . . .
C17 C 1.1134(12) 0.1683(4) -0.1403(6) 0.013(2) Uani 1 1 d . . . . .
C18 C 1.1868(13) 0.1673(4) -0.0652(7) 0.022(3) Uani 1 1 d . . . . .
H18 H 1.1835 0.1912 -0.0327 0.026 Uiso 1 1 calc R U . . .
C19 C 1.2637(15) 0.1311(4) -0.0395(7) 0.026(3) Uani 1 1 d . . . . .
H19 H 1.3141 0.1304 0.0108 0.031 Uiso 1 1 calc R U . . .
C20 C 1.2676(14) 0.0962(4) -0.0862(7) 0.026(3) Uani 1 1 d . . . . .
H20 H 1.3238 0.0720 -0.0688 0.032 Uiso 1 1 calc R U . . .
C21 C 1.1907(14) 0.0963(4) -0.1577(7) 0.024(3) Uani 1 1 d . . . . .
H21 H 1.1902 0.0716 -0.1889 0.029 Uiso 1 1 calc R U . . .
C22 C 1.1143(13) 0.1318(4) -0.1844(6) 0.015(2) Uani 1 1 d . . . . .
H22 H 1.0611 0.1314 -0.2340 0.018 Uiso 1 1 calc R U . . .
C23 C 0.9563(12) 0.2063(3) -0.2495(6) 0.013(2) Uani 1 1 d . . . . .
C24 C 0.8055(12) 0.2133(3) -0.2660(6) 0.014(2) Uani 1 1 d . . . . .
H24 H 0.7492 0.2184 -0.2257 0.017 Uiso 1 1 calc R U . . .
C25 C 0.7373(13) 0.2127(4) -0.3413(6) 0.019(2) Uani 1 1 d . . . . .
H25 H 0.6356 0.2183 -0.3512 0.023 Uiso 1 1 calc R U . . .
C26 C 0.8134(13) 0.2044(4) -0.4010(7) 0.022(3) Uani 1 1 d . . . . .
H26 H 0.7658 0.2040 -0.4518 0.026 Uiso 1 1 calc R U . . .
C27 C 0.9625(12) 0.1966(4) -0.3854(6) 0.016(2) Uani 1 1 d . . . . .
H27 H 1.0167 0.1900 -0.4259 0.019 Uiso 1 1 calc R U . . .
C28 C 1.0329(11) 0.1984(4) -0.3115(6) 0.015(2) Uani 1 1 d . . . . .
H28 H 1.1354 0.1942 -0.3027 0.018 Uiso 1 1 calc R U . . .
C29 C 0.4794(11) 0.2443(4) 0.2115(6) 0.0127(12) Uani 1 1 d . U . . .
C30 C 0.3338(11) 0.2394(3) 0.2162(6) 0.0130(11) Uani 1 1 d . U . . .
H30 H 0.2640 0.2450 0.1732 0.016 Uiso 1 1 calc R U . . .
C31 C 0.2879(11) 0.2259(3) 0.2852(6) 0.0128(11) Uani 1 1 d . U . . .
H31 H 0.1869 0.2221 0.2882 0.015 Uiso 1 1 calc R U . . .
C32 C 0.3906(11) 0.2181(4) 0.3499(6) 0.0131(11) Uani 1 1 d . U . . .
C33 C 0.5359(11) 0.2250(3) 0.3422(6) 0.0132(12) Uani 1 1 d . U . . .
H33 H 0.6069 0.2199 0.3850 0.016 Uiso 1 1 calc R U . . .
C34 C 0.5833(12) 0.2390(4) 0.2750(6) 0.014(2) Uani 1 1 d . . . . .
H34 H 0.6834 0.2448 0.2725 0.017 Uiso 1 1 calc R U . . .
C35 C 0.3488(11) 0.1992(3) 0.4241(5) 0.0088(19) Uani 1 1 d . U . . .
C36 C 0.3781(11) 0.2314(3) 0.4904(5) 0.0092(19) Uani 1 1 d . U . . .
C37 C 0.4461(12) 0.2709(4) 0.4842(6) 0.015(2) Uani 1 1 d . . . . .
H37 H 0.4793 0.2783 0.4373 0.018 Uiso 1 1 calc R U . . .
C38 C 0.4661(12) 0.2991(4) 0.5431(6) 0.018(2) Uani 1 1 d . U . . .
H38 H 0.5150 0.3252 0.5373 0.021 Uiso 1 1 calc R U . . .
C39 C 0.4152(12) 0.2897(4) 0.6118(6) 0.017(2) Uani 1 1 d . . . . .
H39 H 0.4284 0.3093 0.6529 0.020 Uiso 1 1 calc R U . . .
C40 C 0.3447(12) 0.2512(4) 0.6194(6) 0.018(2) Uani 1 1 d . U . . .
H40 H 0.3079 0.2446 0.6657 0.021 Uiso 1 1 calc R U . . .
C41 C 0.3280(12) 0.2225(4) 0.5598(6) 0.014(2) Uani 1 1 d . . . . .
H41 H 0.2812 0.1961 0.5662 0.017 Uiso 1 1 calc R U . . .
C42 C 0.4453(12) 0.1580(3) 0.4381(6) 0.014(2) Uani 1 1 d . . . . .
C43 C 0.5179(12) 0.1475(3) 0.5085(6) 0.016(2) Uani 1 1 d . . . . .
H43 H 0.5119 0.1657 0.5509 0.019 Uiso 1 1 calc R U . . .
C44 C 0.6007(13) 0.1102(4) 0.5174(7) 0.024(3) Uani 1 1 d . . . . .
H44 H 0.6476 0.1027 0.5665 0.028 Uiso 1 1 calc R U . . .
C45 C 0.6154(15) 0.0843(4) 0.4573(8) 0.031(3) Uani 1 1 d . . . . .
H45 H 0.6744 0.0595 0.4637 0.037 Uiso 1 1 calc R U . . .
C46 C 0.5411(13) 0.0951(4) 0.3851(7) 0.026(3) Uani 1 1 d . . . . .
H46 H 0.5497 0.0776 0.3421 0.031 Uiso 1 1 calc R U . . .
C47 C 0.4557(14) 0.1313(4) 0.3777(7) 0.020(2) Uani 1 1 d . . . . .
H47 H 0.4028 0.1379 0.3295 0.024 Uiso 1 1 calc R U . . .
C48 C 0.1848(11) 0.1878(4) 0.4179(6) 0.0144(11) Uani 1 1 d . U . . .
C49 C 0.0821(12) 0.2201(4) 0.4089(6) 0.0146(11) Uani 1 1 d . U . . .
H49 H 0.1137 0.2488 0.4070 0.018 Uiso 1 1 calc R U . . .
C50 C -0.0677(12) 0.2113(4) 0.4024(6) 0.0152(11) Uani 1 1 d . U . . .
H50 H -0.1359 0.2340 0.3945 0.018 Uiso 1 1 calc R U . . .
C51 C -0.1155(12) 0.1713(4) 0.4073(6) 0.0155(11) Uani 1 1 d . U . . .
H51 H -0.2172 0.1655 0.4017 0.019 Uiso 1 1 calc R U . . .
C52 C -0.0145(12) 0.1378(4) 0.4209(6) 0.0157(11) Uani 1 1 d . U . . .
H52 H -0.0473 0.1096 0.4275 0.019 Uiso 1 1 calc R U . . .
C53 C 0.1359(12) 0.1465(4) 0.4245(6) 0.0152(11) Uani 1 1 d . U . . .
H53 H 0.2043 0.1239 0.4316 0.018 Uiso 1 1 calc R U . . .
C107 C 0.8766(13) 0.1114(3) 0.2356(6) 0.015(2) Uani 1 1 d . . . . .
H107 H 0.7814 0.1106 0.2503 0.019 Uiso 1 1 calc R U . . .
C108 C 0.9718(14) 0.0796(4) 0.2585(6) 0.021(3) Uani 1 1 d . . . . .
C109 C 1.1121(15) 0.0793(4) 0.2391(8) 0.030(3) Uani 1 1 d . . . . .
H109 H 1.1791 0.0573 0.2561 0.036 Uiso 1 1 calc R U . . .
C110 C 1.1509(14) 0.1123(4) 0.1938(7) 0.024(3) Uani 1 1 d . . . . .
H110 H 1.2448 0.1129 0.1775 0.028 Uiso 1 1 calc R U . . .
C111 C 1.0527(13) 0.1440(4) 0.1729(7) 0.020(2) Uani 1 1 d . . . . .
H111 H 1.0824 0.1670 0.1437 0.025 Uiso 1 1 calc R U . . .
Pd2 Pd 0.57728(9) 0.93632(2) 0.85275(4) 0.01195(17) Uani 1 1 d . . . . .
Br4 Br 0.38244(16) 0.98757(4) 0.82470(9) 0.0376(4) Uani 1 1 d . . . . .
Br5 Br 0.75615(15) 0.88087(4) 0.88076(8) 0.0321(3) Uani 1 1 d . . . . .
Br6 Br 0.72696(19) 1.09109(4) 1.01657(8) 0.0389(4) Uani 1 1 d . . . . .
N4 N 0.3294(9) 0.8746(3) 0.8466(5) 0.0099(17) Uani 1 1 d . . . . .
N5 N 0.4374(9) 0.8716(3) 0.7469(4) 0.0085(17) Uani 1 1 d . U . . .
N6 N 0.7305(11) 0.9835(3) 0.8907(6) 0.022(2) Uani 1 1 d . . . . .
C54 C 0.4393(12) 0.8927(3) 0.8146(6) 0.013(2) Uani 1 1 d . U . . .
C55 C 0.3259(12) 0.8426(3) 0.7372(6) 0.015(2) Uani 1 1 d . . . . .
H55 H 0.3014 0.8247 0.6942 0.018 Uiso 1 1 calc R U . . .
C56 C 0.2576(12) 0.8440(4) 0.7996(6) 0.015(2) Uani 1 1 d . . . . .
H56 H 0.1762 0.8274 0.8095 0.018 Uiso 1 1 calc R U . . .
C57 C 0.2862(11) 0.8867(3) 0.9188(5) 0.0104(10) Uani 1 1 d . U . . .
C58 C 0.1386(11) 0.8930(3) 0.9230(6) 0.0106(10) Uani 1 1 d . U . . .
H58 H 0.0679 0.8887 0.8799 0.013 Uiso 1 1 calc R U . . .
C59 C 0.0968(11) 0.9061(3) 0.9947(5) 0.0100(10) Uani 1 1 d . U . . .
H59 H -0.0033 0.9107 0.9992 0.012 Uiso 1 1 calc R U . . .
C60 C 0.1989(11) 0.9122(3) 1.0565(6) 0.0097(10) Uani 1 1 d . U . . .
C61 C 0.3446(11) 0.9059(3) 1.0504(6) 0.0101(10) Uani 1 1 d . U . . .
H61 H 0.4147 0.9105 1.0937 0.012 Uiso 1 1 calc R U . . .
C62 C 0.3918(11) 0.8928(3) 0.9820(5) 0.0104(10) Uani 1 1 d . U . . .
H62 H 0.4922 0.8881 0.9785 0.012 Uiso 1 1 calc R U . . .
C63 C 0.1611(10) 0.9291(3) 1.1351(5) 0.0066(18) Uani 1 1 d . U . . .
C64 C -0.0041(10) 0.9412(3) 1.1267(5) 0.0086(18) Uani 1 1 d . U . . .
C65 C -0.0567(12) 0.9820(3) 1.1311(6) 0.013(2) Uani 1 1 d . . . . .
H65 H 0.0105 1.0050 1.1383 0.016 Uiso 1 1 calc R U . . .
C66 C -0.2042(12) 0.9905(4) 1.1255(6) 0.018(2) Uani 1 1 d . . . . .
H66 H -0.2358 1.0191 1.1300 0.021 Uiso 1 1 calc R U . . .
C67 C -0.3040(12) 0.9594(4) 1.1137(6) 0.016(2) Uani 1 1 d . . . . .
H67 H -0.4052 0.9658 1.1078 0.019 Uiso 1 1 calc R U . . .
C68 C -0.2544(11) 0.9167(4) 1.1102(6) 0.014(2) Uani 1 1 d . U . . .
H68 H -0.3229 0.8940 1.1027 0.016 Uiso 1 1 calc R U . . .
C69 C -0.1084(11) 0.9082(3) 1.1178(5) 0.0099(19) Uani 1 1 d . . . . .
H69 H -0.0764 0.8795 1.1171 0.012 Uiso 1 1 calc R U . . .
C70 C 0.1831(11) 0.8948(3) 1.1964(6) 0.0101(10) Uani 1 1 d . U . . .
C71 C 0.1338(11) 0.9018(3) 1.2668(6) 0.0107(10) Uani 1 1 d . U . . .
H71 H 0.0864 0.9279 1.2750 0.013 Uiso 1 1 calc R U . . .
C72 C 0.1513(11) 0.8719(3) 1.3253(6) 0.0110(10) Uani 1 1 d . U . . .
H72 H 0.1185 0.8780 1.3728 0.013 Uiso 1 1 calc R U . . .
C73 C 0.2173(11) 0.8331(3) 1.3136(6) 0.0111(10) Uani 1 1 d . U . . .
H73 H 0.2276 0.8121 1.3526 0.013 Uiso 1 1 calc R U . . .
C74 C 0.2671(11) 0.8256(3) 1.2453(6) 0.0110(10) Uani 1 1 d . U . . .
H74 H 0.3137 0.7993 1.2374 0.013 Uiso 1 1 calc R U . . .
C75 C 0.2508(11) 0.8558(3) 1.1871(6) 0.0102(10) Uani 1 1 d . U . . .
H75 H 0.2864 0.8498 1.1402 0.012 Uiso 1 1 calc R U . . .
C76 C 0.2585(11) 0.9678(3) 1.1543(6) 0.010(2) Uani 1 1 d . U . . .
C77 C 0.2735(12) 0.9988(4) 1.0971(6) 0.016(2) Uani 1 1 d . . . . .
H77 H 0.2196 0.9959 1.0480 0.019 Uiso 1 1 calc R U . . .
C78 C 0.3666(13) 1.0333(4) 1.1128(6) 0.016(2) Uani 1 1 d . U . . .
H78 H 0.3728 1.0541 1.0745 0.019 Uiso 1 1 calc R U . . .
C79 C 0.4514(13) 1.0381(4) 1.1836(7) 0.021(3) Uani 1 1 d . . . . .
H79 H 0.5161 1.0615 1.1932 0.025 Uiso 1 1 calc R U . . .
C80 C 0.4384(12) 1.0079(4) 1.2393(7) 0.018(2) Uani 1 1 d . . . . .
H80 H 0.4957 1.0104 1.2876 0.022 Uiso 1 1 calc R U . . .
C81 C 0.3400(11) 0.9731(3) 1.2249(6) 0.012(2) Uani 1 1 d . . . . .
H81 H 0.3302 0.9532 1.2643 0.014 Uiso 1 1 calc R U . . .
C82 C 0.5411(11) 0.8807(3) 0.6943(6) 0.012(2) Uani 1 1 d . U . . .
C83 C 0.5381(13) 0.9205(4) 0.6607(7) 0.018(2) Uani 1 1 d . . . . .
H83 H 0.4674 0.9408 0.6714 0.022 Uiso 1 1 calc R U . . .
C84 C 0.6377(12) 0.9309(4) 0.6113(6) 0.020(2) Uani 1 1 d . . . . .
H84 H 0.6362 0.9584 0.5891 0.024 Uiso 1 1 calc R U . . .
C85 C 0.7429(11) 0.9001(3) 0.5940(5) 0.011(2) Uani 1 1 d . . . . .
C86 C 0.7385(12) 0.8605(4) 0.6281(6) 0.018(2) Uani 1 1 d . . . . .
H86 H 0.8060 0.8394 0.6170 0.021 Uiso 1 1 calc R U . . .
C87 C 0.6397(12) 0.8507(4) 0.6776(6) 0.015(2) Uani 1 1 d . U . . .
H87 H 0.6401 0.8232 0.7000 0.018 Uiso 1 1 calc R U . . .
C88 C 0.8476(12) 0.9139(3) 0.5379(6) 0.013(2) Uani 1 1 d . . . . .
C89 C 0.9120(12) 0.9571(4) 0.5707(6) 0.017(2) Uani 1 1 d . . . . .
C90 C 0.9857(15) 0.9587(4) 0.6458(7) 0.026(3) Uani 1 1 d . . . . .
H90 H 0.9973 0.9329 0.6739 0.031 Uiso 1 1 calc R U . . .
C91 C 1.0402(15) 0.9945(5) 0.6797(7) 0.033(3) Uani 1 1 d . . . . .
H91 H 1.0957 0.9934 0.7287 0.040 Uiso 1 1 calc R U . . .
C92 C 1.0137(15) 1.0334(4) 0.6416(7) 0.033(3) Uani 1 1 d . . . . .
H92 H 1.0472 1.0594 0.6650 0.039 Uiso 1 1 calc R U . . .
C93 C 0.9380(15) 1.0329(4) 0.5695(7) 0.029(3) Uani 1 1 d . . . . .
H93 H 0.9185 1.0592 0.5436 0.035 Uiso 1 1 calc R U . . .
C94 C 0.8896(12) 0.9960(3) 0.5335(6) 0.016(2) Uani 1 1 d . . . . .
H94 H 0.8406 0.9970 0.4830 0.019 Uiso 1 1 calc R U . . .
C95 C 0.9660(11) 0.8803(3) 0.5301(6) 0.012(2) Uani 1 1 d . U . . .
C96 C 1.1152(12) 0.8873(4) 0.5499(6) 0.020(3) Uani 1 1 d . . . . .
H96 H 1.1484 0.9140 0.5705 0.025 Uiso 1 1 calc R U . . .
C97 C 1.2160(14) 0.8554(4) 0.5395(7) 0.022(3) Uani 1 1 d . U . . .
H97 H 1.3168 0.8603 0.5549 0.026 Uiso 1 1 calc R U . . .
C98 C 1.1716(14) 0.8171(4) 0.5075(7) 0.026(3) Uani 1 1 d . . . . .
H98 H 1.2412 0.7958 0.4999 0.031 Uiso 1 1 calc R U . . .
C99 C 1.0227(13) 0.8097(4) 0.4860(7) 0.020(2) Uani 1 1 d . U . . .
H99 H 0.9902 0.7832 0.4642 0.023 Uiso 1 1 calc R U . . .
C100 C 0.9240(12) 0.8411(3) 0.4967(6) 0.015(2) Uani 1 1 d . U . . .
H100 H 0.8234 0.8360 0.4808 0.018 Uiso 1 1 calc R U . . .
C101 C 0.7664(11) 0.9187(3) 0.4567(5) 0.0080(19) Uani 1 1 d . U . . .
C102 C 0.6222(12) 0.9080(4) 0.4382(6) 0.017(2) Uani 1 1 d . . . . .
H102 H 0.5661 0.9005 0.4775 0.020 Uiso 1 1 calc R U . . .
C103 C 0.5562(13) 0.9078(4) 0.3622(6) 0.020(2) Uani 1 1 d . . . . .
H103 H 0.4558 0.9008 0.3511 0.024 Uiso 1 1 calc R U . . .
C104 C 0.6342(12) 0.9177(4) 0.3041(6) 0.018(2) Uani 1 1 d . . . . .
H104 H 0.5900 0.9167 0.2526 0.021 Uiso 1 1 calc R U . . .
C105 C 0.7810(12) 0.9293(4) 0.3221(6) 0.015(2) Uani 1 1 d . . . . .
H105 H 0.8367 0.9367 0.2825 0.018 Uiso 1 1 calc R U . . .
C106 C 0.8454(12) 0.9301(3) 0.3974(6) 0.014(2) Uani 1 1 d . . . . .
H106 H 0.9445 0.9384 0.4089 0.017 Uiso 1 1 calc R U . . .
C112 C 0.6918(15) 1.0153(4) 0.9314(6) 0.026(3) Uani 1 1 d . . . . .
H112 H 0.5952 1.0166 0.9442 0.031 Uiso 1 1 calc R U . . .
C113 C 0.7918(16) 1.0478(4) 0.9566(7) 0.028(3) Uani 1 1 d . . . . .
C114 C 0.9321(15) 1.0461(5) 0.9383(7) 0.031(3) Uani 1 1 d . . . . .
H114 H 1.0006 1.0680 0.9538 0.038 Uiso 1 1 calc R U . . .
C115 C 0.9693(16) 1.0119(4) 0.8971(7) 0.031(3) Uani 1 1 d . . . . .
H115 H 1.0662 1.0094 0.8852 0.037 Uiso 1 1 calc R U . . .
C116 C 0.8683(14) 0.9812(4) 0.8728(7) 0.025(3) Uani 1 1 d . . . . .
H116 H 0.8955 0.9580 0.8430 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6882(12) 0.4823(3) 0.5568(5) 0.141(3) Uani 1 1 d . U . . .
Cl2 Cl 0.6180(8) 0.5220(2) 0.4095(4) 0.100(2) Uani 1 1 d . U . . .
C117 C 0.711(2) 0.5288(7) 0.5019(12) 0.068(6) Uani 1 1 d . . . . .
H11' H 0.6710 0.5538 0.5263 0.082 Uiso 1 1 calc R U . . .
H11" H 0.8155 0.5338 0.4993 0.082 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7156(7) 0.0832(3) 0.7502(4) 0.107(2) Uani 1 1 d . U . . .
Cl4 Cl 0.4675(8) 0.1415(3) 0.7320(5) 0.132(3) Uani 1 1 d . U . . .
C118 C 0.542(3) 0.0956(9) 0.7708(17) 0.111(10) Uani 1 1 d . . . . .
H18" H 0.4765 0.0717 0.7533 0.133 Uiso 1 1 calc R U . . .
H18' H 0.5457 0.0974 0.8268 0.133 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.951(11) . ?
Pd1 N3 2.108(9) . ?
Pd1 Br2 2.4046(16) . ?
Pd1 Br1 2.4069(15) . ?
Br3 C108 1.904(12) . ?
N1 C1 1.346(13) . ?
N1 C2 1.374(13) . ?
N1 C4 1.447(13) . ?
N2 C3 1.377(14) . ?
N2 C1 1.383(13) . ?
N2 C29 1.416(13) . ?
N3 C107 1.362(14) . ?
N3 C111 1.366(14) . ?
C2 C3 1.365(14) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.375(15) . ?
C4 C9 1.385(15) . ?
C5 C6 1.384(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(15) . ?
C7 C10 1.559(13) . ?
C8 C9 1.386(13) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C23 1.536(14) . ?
C10 C11 1.544(14) . ?
C10 C17 1.564(15) . ?
C11 C16 1.406(15) . ?
C11 C12 1.417(15) . ?
C12 C13 1.375(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.388(16) . ?
C17 C18 1.413(16) . ?
C18 C19 1.388(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(16) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.403(14) . ?
C23 C24 1.405(16) . ?
C24 C25 1.400(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(14) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.369(14) . ?
C29 C34 1.392(15) . ?
C30 C31 1.407(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.414(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(14) . ?
C32 C35 1.537(13) . ?
C33 C34 1.391(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C48 1.548(14) . ?
C35 C36 1.548(13) . ?
C35 C42 1.572(15) . ?
C36 C41 1.396(13) . ?
C36 C37 1.402(15) . ?
C37 C38 1.364(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(15) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.373(15) . ?
C42 C43 1.378(15) . ?
C43 C44 1.400(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.361(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.413(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(16) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.382(16) . ?
C48 C49 1.386(16) . ?
C49 C50 1.402(15) . ?
C49 H49 0.9500 . ?
C50 C51 1.341(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.406(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.411(15) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C107 C108 1.358(16) . ?
C107 H107 0.9500 . ?
C108 C109 1.384(18) . ?
C109 C110 1.386(18) . ?
C109 H109 0.9500 . ?
C110 C111 1.367(17) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
Pd2 C54 1.934(11) . ?
Pd2 N6 2.100(10) . ?
Pd2 Br5 2.4101(16) . ?
Pd2 Br4 2.4201(16) . ?
Br6 C113 1.872(13) . ?
N4 C54 1.352(13) . ?
N4 C56 1.382(13) . ?
N4 C57 1.440(12) . ?
N5 C54 1.368(13) . ?
N5 C55 1.372(14) . ?
N5 C82 1.449(12) . ?
N6 C112 1.310(16) . ?
N6 C116 1.354(16) . ?
C55 C56 1.342(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.390(14) . ?
C57 C62 1.399(14) . ?
C58 C59 1.433(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.364(14) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(14) . ?
C60 C63 1.572(13) . ?
C61 C62 1.401(13) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C70 1.524(13) . ?
C63 C76 1.526(15) . ?
C63 C64 1.563(13) . ?
C64 C65 1.377(14) . ?
C64 C69 1.412(14) . ?
C65 C66 1.381(15) . ?
C65 H65 0.9500 . ?
C66 C67 1.342(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.424(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.366(14) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.395(14) . ?
C70 C71 1.399(14) . ?
C71 C72 1.391(14) . ?
C71 H71 0.9500 . ?
C72 C73 1.391(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.369(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.397(14) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.385(15) . ?
C76 C77 1.424(15) . ?
C77 C78 1.390(17) . ?
C77 H77 0.9500 . ?
C78 C79 1.399(17) . ?
C78 H78 0.9500 . ?
C79 C80 1.385(16) . ?
C79 H79 0.9500 . ?
C80 C81 1.425(15) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C87 1.372(15) . ?
C82 C83 1.384(15) . ?
C83 C84 1.387(14) . ?
C83 H83 0.9500 . ?
C84 C85 1.434(14) . ?
C84 H84 0.9500 . ?
C85 C86 1.384(15) . ?
C85 C88 1.537(14) . ?
C86 C87 1.379(14) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C95 1.540(15) . ?
C88 C101 1.541(14) . ?
C88 C89 1.563(16) . ?
C89 C94 1.393(16) . ?
C89 C90 1.416(16) . ?
C90 C91 1.341(19) . ?
C90 H90 0.9500 . ?
C91 C92 1.41(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.375(18) . ?
C92 H92 0.9500 . ?
C93 C94 1.371(16) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.396(15) . ?
C95 C100 1.401(15) . ?
C96 C97 1.396(17) . ?
C96 H96 0.9500 . ?
C97 C98 1.370(19) . ?
C97 H97 0.9500 . ?
C98 C99 1.401(18) . ?
C98 H98 0.9500 . ?
C99 C100 1.374(16) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.374(15) . ?
C101 C106 1.400(13) . ?
C102 C103 1.404(15) . ?
C102 H102 0.9500 . ?
C103 C104 1.367(16) . ?
C103 H103 0.9500 . ?
C104 C105 1.402(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.390(14) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C112 C113 1.410(18) . ?
C112 H112 0.9500 . ?
C113 C114 1.38(2) . ?
C114 C115 1.368(19) . ?
C114 H114 0.9500 . ?
C115 C116 1.374(18) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
Cl1 C117 1.78(2) . ?
Cl2 C117 1.76(2) . ?
C117 H11' 0.9900 . ?
C117 H11" 0.9900 . ?
Cl3 C118 1.73(3) . ?
Cl4 C118 1.71(3) . ?
C118 H18" 0.9900 . ?
C118 H18' 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 176.3(4) . . ?
C1 Pd1 Br2 87.3(3) . . ?
N3 Pd1 Br2 94.2(3) . . ?
C1 Pd1 Br1 86.1(3) . . ?
N3 Pd1 Br1 92.8(3) . . ?
Br2 Pd1 Br1 171.27(6) . . ?
C1 N1 C2 110.5(8) . . ?
C1 N1 C4 124.1(9) . . ?
C2 N1 C4 125.3(9) . . ?
C3 N2 C1 109.8(9) . . ?
C3 N2 C29 126.8(9) . . ?
C1 N2 C29 123.3(9) . . ?
C107 N3 C111 116.8(10) . . ?
C107 N3 Pd1 122.5(8) . . ?
C111 N3 Pd1 120.7(8) . . ?
N1 C1 N2 105.5(9) . . ?
N1 C1 Pd1 126.1(7) . . ?
N2 C1 Pd1 128.3(7) . . ?
C3 C2 N1 107.5(9) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 106.6(10) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 121.0(9) . . ?
C5 C4 N1 119.0(9) . . ?
C9 C4 N1 120.0(9) . . ?
C4 C5 C6 119.7(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.7(10) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.1(9) . . ?
C8 C7 C10 118.0(9) . . ?
C6 C7 C10 123.9(9) . . ?
C7 C8 C9 122.1(10) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C8 118.3(10) . . ?
C4 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C23 C10 C11 105.6(8) . . ?
C23 C10 C7 111.0(9) . . ?
C11 C10 C7 111.5(8) . . ?
C23 C10 C17 111.3(8) . . ?
C11 C10 C17 110.5(8) . . ?
C7 C10 C17 106.9(8) . . ?
C16 C11 C12 116.9(10) . . ?
C16 C11 C10 118.4(9) . . ?
C12 C11 C10 124.7(9) . . ?
C13 C12 C11 121.3(10) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.7(10) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.3(10) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C14 120.9(11) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.8(10) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C22 C17 C18 118.3(10) . . ?
C22 C17 C10 124.0(10) . . ?
C18 C17 C10 117.6(10) . . ?
C19 C18 C17 119.5(12) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.4(12) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.3(12) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.2(11) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.2(11) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C28 C23 C24 116.8(10) . . ?
C28 C23 C10 119.5(10) . . ?
C24 C23 C10 123.4(9) . . ?
C25 C24 C23 120.8(10) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 121.6(11) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 118.3(10) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 121.0(9) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C23 121.5(10) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C30 C29 C34 121.3(9) . . ?
C30 C29 N2 118.1(9) . . ?
C34 C29 N2 120.6(9) . . ?
C29 C30 C31 119.7(10) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.7(9) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 116.9(9) . . ?
C33 C32 C35 119.9(9) . . ?
C31 C32 C35 123.0(9) . . ?
C32 C33 C34 123.3(10) . . ?
C32 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C29 C34 C33 118.0(10) . . ?
C29 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C32 C35 C48 112.3(8) . . ?
C32 C35 C36 110.8(8) . . ?
C48 C35 C36 106.3(8) . . ?
C32 C35 C42 104.7(8) . . ?
C48 C35 C42 110.6(8) . . ?
C36 C35 C42 112.2(8) . . ?
C41 C36 C37 116.7(9) . . ?
C41 C36 C35 119.3(9) . . ?
C37 C36 C35 123.9(8) . . ?
C38 C37 C36 122.2(10) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 120.3(11) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.0(10) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 120.2(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C36 121.6(10) . . ?
C40 C41 H41 119.2 . . ?
C36 C41 H41 119.2 . . ?
C47 C42 C43 118.9(10) . . ?
C47 C42 C35 118.4(10) . . ?
C43 C42 C35 122.7(9) . . ?
C42 C43 C44 119.9(10) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 121.4(11) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 118.6(11) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C47 C46 C45 119.3(11) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C42 C47 C46 121.7(11) . . ?
C42 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C53 C48 C49 118.1(10) . . ?
C53 C48 C35 122.6(10) . . ?
C49 C48 C35 119.3(9) . . ?
C48 C49 C50 121.3(10) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 120.7(11) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 119.7(10) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 119.5(10) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C48 C53 C52 120.6(11) . . ?
C48 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C108 C107 N3 121.7(10) . . ?
C108 C107 H107 119.2 . . ?
N3 C107 H107 119.2 . . ?
C107 C108 C109 121.6(11) . . ?
C107 C108 Br3 118.6(9) . . ?
C109 C108 Br3 119.8(9) . . ?
C108 C109 C110 117.2(12) . . ?
C108 C109 H109 121.4 . . ?
C110 C109 H109 121.4 . . ?
C111 C110 C109 119.4(11) . . ?
C111 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
C110 C111 N3 123.3(11) . . ?
C110 C111 H111 118.4 . . ?
N3 C111 H111 118.4 . . ?
C54 Pd2 N6 178.0(4) . . ?
C54 Pd2 Br5 87.9(3) . . ?
N6 Pd2 Br5 91.6(3) . . ?
C54 Pd2 Br4 87.7(3) . . ?
N6 Pd2 Br4 92.9(3) . . ?
Br5 Pd2 Br4 175.30(6) . . ?
C54 N4 C56 111.7(8) . . ?
C54 N4 C57 124.7(9) . . ?
C56 N4 C57 123.6(8) . . ?
C54 N5 C55 110.9(8) . . ?
C54 N5 C82 122.1(9) . . ?
C55 N5 C82 126.9(8) . . ?
C112 N6 C116 120.1(11) . . ?
C112 N6 Pd2 119.7(8) . . ?
C116 N6 Pd2 120.3(8) . . ?
N4 C54 N5 103.7(9) . . ?
N4 C54 Pd2 130.6(8) . . ?
N5 C54 Pd2 125.7(7) . . ?
C56 C55 N5 107.4(9) . . ?
C56 C55 H55 126.3 . . ?
N5 C55 H55 126.3 . . ?
C55 C56 N4 106.2(9) . . ?
C55 C56 H56 126.9 . . ?
N4 C56 H56 126.9 . . ?
C58 C57 C62 121.8(9) . . ?
C58 C57 N4 118.1(9) . . ?
C62 C57 N4 120.1(9) . . ?
C57 C58 C59 117.8(9) . . ?
C57 C58 H58 121.1 . . ?
C59 C58 H58 121.1 . . ?
C60 C59 C58 120.8(9) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 120.0(9) . . ?
C59 C60 C63 123.2(9) . . ?
C61 C60 C63 116.6(9) . . ?
C60 C61 C62 121.7(10) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C57 C62 C61 117.9(9) . . ?
C57 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C70 C63 C76 112.6(8) . . ?
C70 C63 C64 106.3(8) . . ?
C76 C63 C64 111.7(8) . . ?
C70 C63 C60 111.5(8) . . ?
C76 C63 C60 106.0(7) . . ?
C64 C63 C60 108.9(8) . . ?
C65 C64 C69 116.8(9) . . ?
C65 C64 C63 124.7(9) . . ?
C69 C64 C63 118.5(8) . . ?
C64 C65 C66 121.9(10) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C67 C66 C65 121.6(10) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C66 C67 C68 118.4(10) . . ?
C66 C67 H67 120.8 . . ?
C68 C67 H67 120.8 . . ?
C69 C68 C67 120.0(10) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C64 121.3(9) . . ?
C68 C69 H69 119.3 . . ?
C64 C69 H69 119.3 . . ?
C75 C70 C71 116.4(9) . . ?
C75 C70 C63 123.9(9) . . ?
C71 C70 C63 119.7(9) . . ?
C72 C71 C70 122.5(10) . . ?
C72 C71 H71 118.7 . . ?
C70 C71 H71 118.7 . . ?
C71 C72 C73 119.5(9) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C74 C73 C72 119.0(9) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
C73 C74 C75 121.2(10) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C74 121.2(9) . . ?
C70 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C81 C76 C77 118.0(10) . . ?
C81 C76 C63 122.2(9) . . ?
C77 C76 C63 119.7(9) . . ?
C78 C77 C76 120.3(10) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C77 C78 C79 121.7(10) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C80 C79 C78 118.3(11) . . ?
C80 C79 H79 120.9 . . ?
C78 C79 H79 120.9 . . ?
C79 C80 C81 120.7(11) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C76 C81 C80 120.9(10) . . ?
C76 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C87 C82 C83 120.5(9) . . ?
C87 C82 N5 121.0(9) . . ?
C83 C82 N5 118.5(9) . . ?
C82 C83 C84 120.4(10) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C83 C84 C85 119.9(10) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 117.0(9) . . ?
C86 C85 C88 126.4(9) . . ?
C84 C85 C88 116.6(9) . . ?
C87 C86 C85 122.6(10) . . ?
C87 C86 H86 118.7 . . ?
C85 C86 H86 118.7 . . ?
C82 C87 C86 119.6(10) . . ?
C82 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C85 C88 C95 112.2(8) . . ?
C85 C88 C101 111.0(9) . . ?
C95 C88 C101 104.5(8) . . ?
C85 C88 C89 104.4(8) . . ?
C95 C88 C89 112.8(9) . . ?
C101 C88 C89 112.3(8) . . ?
C94 C89 C90 115.9(11) . . ?
C94 C89 C88 124.1(10) . . ?
C90 C89 C88 119.7(10) . . ?
C91 C90 C89 124.0(13) . . ?
C91 C90 H90 118.0 . . ?
C89 C90 H90 118.0 . . ?
C90 C91 C92 118.8(12) . . ?
C90 C91 H91 120.6 . . ?
C92 C91 H91 120.6 . . ?
C93 C92 C91 118.2(12) . . ?
C93 C92 H92 120.9 . . ?
C91 C92 H92 120.9 . . ?
C94 C93 C92 122.6(12) . . ?
C94 C93 H93 118.7 . . ?
C92 C93 H93 118.7 . . ?
C93 C94 C89 120.2(11) . . ?
C93 C94 H94 119.9 . . ?
C89 C94 H94 119.9 . . ?
C96 C95 C100 117.1(10) . . ?
C96 C95 C88 124.1(10) . . ?
C100 C95 C88 118.7(10) . . ?
C95 C96 C97 120.6(12) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
C98 C97 C96 121.0(12) . . ?
C98 C97 H97 119.5 . . ?
C96 C97 H97 119.5 . . ?
C97 C98 C99 119.4(12) . . ?
C97 C98 H98 120.3 . . ?
C99 C98 H98 120.3 . . ?
C100 C99 C98 119.3(12) . . ?
C100 C99 H99 120.4 . . ?
C98 C99 H99 120.4 . . ?
C99 C100 C95 122.5(11) . . ?
C99 C100 H100 118.7 . . ?
C95 C100 H100 118.7 . . ?
C102 C101 C106 117.9(9) . . ?
C102 C101 C88 122.8(9) . . ?
C106 C101 C88 119.0(9) . . ?
C101 C102 C103 121.3(10) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C104 C103 C102 120.9(11) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C103 C104 C105 118.5(10) . . ?
C103 C104 H104 120.7 . . ?
C105 C104 H104 120.7 . . ?
C106 C105 C104 120.3(10) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C105 C106 C101 121.0(10) . . ?
C105 C106 H106 119.5 . . ?
C101 C106 H106 119.5 . . ?
N6 C112 C113 120.8(12) . . ?
N6 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C114 C113 C112 119.9(12) . . ?
C114 C113 Br6 122.7(10) . . ?
C112 C113 Br6 117.4(10) . . ?
C115 C114 C113 117.6(13) . . ?
C115 C114 H114 121.2 . . ?
C113 C114 H114 121.2 . . ?
C114 C115 C116 120.9(13) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
N6 C116 C115 120.7(12) . . ?
N6 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
Cl2 C117 Cl1 109.3(11) . . ?
Cl2 C117 H11' 109.8 . . ?
Cl1 C117 H11' 109.8 . . ?
Cl2 C117 H11" 109.8 . . ?
Cl1 C117 H11" 109.8 . . ?
H11' C117 H11" 108.3 . . ?
Cl4 C118 Cl3 116.3(12) . . ?
Cl4 C118 H18" 108.2 . . ?
Cl3 C118 H18" 108.2 . . ?
Cl4 C118 H18' 108.2 . . ?
Cl3 C118 H18' 108.2 . . ?
H18" C118 H18' 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.5(12) . . . . ?
C4 N1 C1 N2 -178.0(9) . . . . ?
C2 N1 C1 Pd1 179.3(8) . . . . ?
C4 N1 C1 Pd1 0.8(15) . . . . ?
C3 N2 C1 N1 0.0(12) . . . . ?
C29 N2 C1 N1 177.5(9) . . . . ?
C3 N2 C1 Pd1 -178.8(8) . . . . ?
C29 N2 C1 Pd1 -1.3(15) . . . . ?
C1 N1 C2 C3 -0.9(13) . . . . ?
C4 N1 C2 C3 177.6(10) . . . . ?
N1 C2 C3 N2 0.8(12) . . . . ?
C1 N2 C3 C2 -0.5(12) . . . . ?
C29 N2 C3 C2 -177.9(10) . . . . ?
C1 N1 C4 C5 -115.7(12) . . . . ?
C2 N1 C4 C5 66.1(15) . . . . ?
C1 N1 C4 C9 60.9(15) . . . . ?
C2 N1 C4 C9 -117.3(12) . . . . ?
C9 C4 C5 C6 2.8(17) . . . . ?
N1 C4 C5 C6 179.4(10) . . . . ?
C4 C5 C6 C7 -2.3(17) . . . . ?
C5 C6 C7 C8 0.5(17) . . . . ?
C5 C6 C7 C10 178.3(10) . . . . ?
C6 C7 C8 C9 0.9(16) . . . . ?
C10 C7 C8 C9 -177.0(10) . . . . ?
C5 C4 C9 C8 -1.5(16) . . . . ?
N1 C4 C9 C8 -178.0(9) . . . . ?
C7 C8 C9 C4 -0.4(16) . . . . ?
C8 C7 C10 C23 70.8(12) . . . . ?
C6 C7 C10 C23 -107.0(12) . . . . ?
C8 C7 C10 C11 -171.8(9) . . . . ?
C6 C7 C10 C11 10.4(15) . . . . ?
C8 C7 C10 C17 -50.9(12) . . . . ?
C6 C7 C10 C17 131.4(11) . . . . ?
C23 C10 C11 C16 51.6(11) . . . . ?
C7 C10 C11 C16 -69.1(11) . . . . ?
C17 C10 C11 C16 172.1(8) . . . . ?
C23 C10 C11 C12 -125.2(10) . . . . ?
C7 C10 C11 C12 114.1(11) . . . . ?
C17 C10 C11 C12 -4.7(13) . . . . ?
C16 C11 C12 C13 1.3(15) . . . . ?
C10 C11 C12 C13 178.2(9) . . . . ?
C11 C12 C13 C14 1.7(16) . . . . ?
C12 C13 C14 C15 -3.8(16) . . . . ?
C13 C14 C15 C16 3.0(16) . . . . ?
C14 C15 C16 C11 0.0(15) . . . . ?
C12 C11 C16 C15 -2.2(14) . . . . ?
C10 C11 C16 C15 -179.3(9) . . . . ?
C23 C10 C17 C22 6.4(14) . . . . ?
C11 C10 C17 C22 -110.6(11) . . . . ?
C7 C10 C17 C22 127.9(11) . . . . ?
C23 C10 C17 C18 -175.9(9) . . . . ?
C11 C10 C17 C18 67.1(11) . . . . ?
C7 C10 C17 C18 -54.5(12) . . . . ?
C22 C17 C18 C19 3.5(16) . . . . ?
C10 C17 C18 C19 -174.3(10) . . . . ?
C17 C18 C19 C20 -0.6(18) . . . . ?
C18 C19 C20 C21 -2.6(19) . . . . ?
C19 C20 C21 C22 2.8(18) . . . . ?
C20 C21 C22 C17 0.2(17) . . . . ?
C18 C17 C22 C21 -3.4(16) . . . . ?
C10 C17 C22 C21 174.3(10) . . . . ?
C11 C10 C23 C28 52.6(12) . . . . ?
C7 C10 C23 C28 173.6(9) . . . . ?
C17 C10 C23 C28 -67.4(12) . . . . ?
C11 C10 C23 C24 -121.1(10) . . . . ?
C7 C10 C23 C24 -0.1(14) . . . . ?
C17 C10 C23 C24 118.9(11) . . . . ?
C28 C23 C24 C25 -0.7(15) . . . . ?
C10 C23 C24 C25 173.2(10) . . . . ?
C23 C24 C25 C26 1.6(17) . . . . ?
C24 C25 C26 C27 -0.3(18) . . . . ?
C25 C26 C27 C28 -1.8(18) . . . . ?
C26 C27 C28 C23 2.8(18) . . . . ?
C24 C23 C28 C27 -1.4(16) . . . . ?
C10 C23 C28 C27 -175.6(10) . . . . ?
C3 N2 C29 C30 41.6(16) . . . . ?
C1 N2 C29 C30 -135.4(11) . . . . ?
C3 N2 C29 C34 -136.0(12) . . . . ?
C1 N2 C29 C34 47.0(15) . . . . ?
C34 C29 C30 C31 -4.3(17) . . . . ?
N2 C29 C30 C31 178.1(10) . . . . ?
C29 C30 C31 C32 1.0(16) . . . . ?
C30 C31 C32 C33 1.1(16) . . . . ?
C30 C31 C32 C35 -173.7(10) . . . . ?
C31 C32 C33 C34 0.1(17) . . . . ?
C35 C32 C33 C34 175.0(10) . . . . ?
C30 C29 C34 C33 5.4(17) . . . . ?
N2 C29 C34 C33 -177.1(10) . . . . ?
C32 C33 C34 C29 -3.2(17) . . . . ?
C33 C32 C35 C48 -171.7(10) . . . . ?
C31 C32 C35 C48 2.9(14) . . . . ?
C33 C32 C35 C36 69.6(12) . . . . ?
C31 C32 C35 C36 -115.8(11) . . . . ?
C33 C32 C35 C42 -51.6(12) . . . . ?
C31 C32 C35 C42 123.0(11) . . . . ?
C32 C35 C36 C41 170.9(9) . . . . ?
C48 C35 C36 C41 48.6(12) . . . . ?
C42 C35 C36 C41 -72.5(11) . . . . ?
C32 C35 C36 C37 -5.4(14) . . . . ?
C48 C35 C36 C37 -127.7(10) . . . . ?
C42 C35 C36 C37 111.2(11) . . . . ?
C41 C36 C37 C38 1.6(16) . . . . ?
C35 C36 C37 C38 177.9(10) . . . . ?
C36 C37 C38 C39 -1.7(17) . . . . ?
C37 C38 C39 C40 0.4(17) . . . . ?
C38 C39 C40 C41 1.1(17) . . . . ?
C39 C40 C41 C36 -1.2(17) . . . . ?
C37 C36 C41 C40 -0.1(16) . . . . ?
C35 C36 C41 C40 -176.6(10) . . . . ?
C32 C35 C42 C47 -45.2(12) . . . . ?
C48 C35 C42 C47 76.1(11) . . . . ?
C36 C35 C42 C47 -165.4(9) . . . . ?
C32 C35 C42 C43 135.6(10) . . . . ?
C48 C35 C42 C43 -103.1(11) . . . . ?
C36 C35 C42 C43 15.4(13) . . . . ?
C47 C42 C43 C44 0.0(16) . . . . ?
C35 C42 C43 C44 179.2(10) . . . . ?
C42 C43 C44 C45 2.2(18) . . . . ?
C43 C44 C45 C46 -2.1(19) . . . . ?
C44 C45 C46 C47 -0.2(19) . . . . ?
C43 C42 C47 C46 -2.3(17) . . . . ?
C35 C42 C47 C46 178.5(10) . . . . ?
C45 C46 C47 C42 2.4(18) . . . . ?
C32 C35 C48 C53 116.9(11) . . . . ?
C36 C35 C48 C53 -121.8(10) . . . . ?
C42 C35 C48 C53 0.3(13) . . . . ?
C32 C35 C48 C49 -66.2(12) . . . . ?
C36 C35 C48 C49 55.1(11) . . . . ?
C42 C35 C48 C49 177.2(9) . . . . ?
C53 C48 C49 C50 -3.4(15) . . . . ?
C35 C48 C49 C50 179.6(9) . . . . ?
C48 C49 C50 C51 2.2(16) . . . . ?
C49 C50 C51 C52 1.5(16) . . . . ?
C50 C51 C52 C53 -3.8(16) . . . . ?
C49 C48 C53 C52 1.0(15) . . . . ?
C35 C48 C53 C52 178.0(9) . . . . ?
C51 C52 C53 C48 2.5(15) . . . . ?
C111 N3 C107 C108 -0.6(16) . . . . ?
Pd1 N3 C107 C108 177.7(8) . . . . ?
N3 C107 C108 C109 0.5(18) . . . . ?
N3 C107 C108 Br3 -179.0(8) . . . . ?
C107 C108 C109 C110 -1.3(18) . . . . ?
Br3 C108 C109 C110 178.2(9) . . . . ?
C108 C109 C110 C111 2.3(18) . . . . ?
C109 C110 C111 N3 -2.6(19) . . . . ?
C107 N3 C111 C110 1.7(17) . . . . ?
Pd1 N3 C111 C110 -176.6(9) . . . . ?
C56 N4 C54 N5 -1.8(12) . . . . ?
C57 N4 C54 N5 -178.8(9) . . . . ?
C56 N4 C54 Pd2 -179.5(8) . . . . ?
C57 N4 C54 Pd2 3.6(16) . . . . ?
C55 N5 C54 N4 2.0(11) . . . . ?
C82 N5 C54 N4 -178.8(9) . . . . ?
C55 N5 C54 Pd2 179.8(8) . . . . ?
C82 N5 C54 Pd2 -1.1(14) . . . . ?
C54 N5 C55 C56 -1.5(12) . . . . ?
C82 N5 C55 C56 179.4(10) . . . . ?
N5 C55 C56 N4 0.3(12) . . . . ?
C54 N4 C56 C55 1.0(13) . . . . ?
C57 N4 C56 C55 178.0(9) . . . . ?
C54 N4 C57 C58 132.6(11) . . . . ?
C56 N4 C57 C58 -44.0(14) . . . . ?
C54 N4 C57 C62 -46.1(15) . . . . ?
C56 N4 C57 C62 137.3(11) . . . . ?
C62 C57 C58 C59 0.3(15) . . . . ?
N4 C57 C58 C59 -178.5(9) . . . . ?
C57 C58 C59 C60 -0.1(15) . . . . ?
C58 C59 C60 C61 0.4(15) . . . . ?
C58 C59 C60 C63 176.3(9) . . . . ?
C59 C60 C61 C62 -0.8(16) . . . . ?
C63 C60 C61 C62 -177.0(9) . . . . ?
C58 C57 C62 C61 -0.6(15) . . . . ?
N4 C57 C62 C61 178.1(9) . . . . ?
C60 C61 C62 C57 0.9(15) . . . . ?
C59 C60 C63 C70 111.7(11) . . . . ?
C61 C60 C63 C70 -72.3(11) . . . . ?
C59 C60 C63 C76 -125.5(10) . . . . ?
C61 C60 C63 C76 50.5(11) . . . . ?
C59 C60 C63 C64 -5.2(13) . . . . ?
C61 C60 C63 C64 170.8(9) . . . . ?
C70 C63 C64 C65 126.9(10) . . . . ?
C76 C63 C64 C65 3.7(13) . . . . ?
C60 C63 C64 C65 -112.9(10) . . . . ?
C70 C63 C64 C69 -49.5(11) . . . . ?
C76 C63 C64 C69 -172.7(8) . . . . ?
C60 C63 C64 C69 70.7(10) . . . . ?
C69 C64 C65 C66 -1.5(15) . . . . ?
C63 C64 C65 C66 -178.0(9) . . . . ?
C64 C65 C66 C67 -1.4(17) . . . . ?
C65 C66 C67 C68 2.6(16) . . . . ?
C66 C67 C68 C69 -0.9(16) . . . . ?
C67 C68 C69 C64 -2.1(15) . . . . ?
C65 C64 C69 C68 3.2(14) . . . . ?
C63 C64 C69 C68 179.9(9) . . . . ?
C76 C63 C70 C75 -109.1(11) . . . . ?
C64 C63 C70 C75 128.3(10) . . . . ?
C60 C63 C70 C75 9.8(14) . . . . ?
C76 C63 C70 C71 70.9(12) . . . . ?
C64 C63 C70 C71 -51.6(12) . . . . ?
C60 C63 C70 C71 -170.1(9) . . . . ?
C75 C70 C71 C72 0.5(16) . . . . ?
C63 C70 C71 C72 -179.5(9) . . . . ?
C70 C71 C72 C73 -1.5(16) . . . . ?
C71 C72 C73 C74 1.7(16) . . . . ?
C72 C73 C74 C75 -1.0(16) . . . . ?
C71 C70 C75 C74 0.2(16) . . . . ?
C63 C70 C75 C74 -179.7(10) . . . . ?
C73 C74 C75 C70 0.0(16) . . . . ?
C70 C63 C76 C81 -9.1(13) . . . . ?
C64 C63 C76 C81 110.3(11) . . . . ?
C60 C63 C76 C81 -131.3(10) . . . . ?
C70 C63 C76 C77 167.4(9) . . . . ?
C64 C63 C76 C77 -73.1(11) . . . . ?
C60 C63 C76 C77 45.3(12) . . . . ?
C81 C76 C77 C78 -0.6(16) . . . . ?
C63 C76 C77 C78 -177.3(10) . . . . ?
C76 C77 C78 C79 2.0(17) . . . . ?
C77 C78 C79 C80 -1.4(17) . . . . ?
C78 C79 C80 C81 -0.7(17) . . . . ?
C77 C76 C81 C80 -1.4(15) . . . . ?
C63 C76 C81 C80 175.2(9) . . . . ?
C79 C80 C81 C76 2.1(16) . . . . ?
C54 N5 C82 C87 115.6(12) . . . . ?
C55 N5 C82 C87 -65.4(15) . . . . ?
C54 N5 C82 C83 -64.8(14) . . . . ?
C55 N5 C82 C83 114.1(12) . . . . ?
C87 C82 C83 C84 -1.9(18) . . . . ?
N5 C82 C83 C84 178.5(10) . . . . ?
C82 C83 C84 C85 1.1(18) . . . . ?
C83 C84 C85 C86 0.3(17) . . . . ?
C83 C84 C85 C88 179.1(11) . . . . ?
C84 C85 C86 C87 -0.9(17) . . . . ?
C88 C85 C86 C87 -179.6(11) . . . . ?
C83 C82 C87 C86 1.4(17) . . . . ?
N5 C82 C87 C86 -179.1(10) . . . . ?
C85 C86 C87 C82 0.1(18) . . . . ?
C86 C85 C88 C95 -7.5(15) . . . . ?
C84 C85 C88 C95 173.8(9) . . . . ?
C86 C85 C88 C101 108.9(12) . . . . ?
C84 C85 C88 C101 -69.8(12) . . . . ?
C86 C85 C88 C89 -129.9(11) . . . . ?
C84 C85 C88 C89 51.4(12) . . . . ?
C85 C88 C89 C94 -115.7(11) . . . . ?
C95 C88 C89 C94 122.3(11) . . . . ?
C101 C88 C89 C94 4.5(14) . . . . ?
C85 C88 C89 C90 57.5(13) . . . . ?
C95 C88 C89 C90 -64.5(13) . . . . ?
C101 C88 C89 C90 177.8(10) . . . . ?
C94 C89 C90 C91 -3.9(19) . . . . ?
C88 C89 C90 C91 -177.7(12) . . . . ?
C89 C90 C91 C92 5(2) . . . . ?
C90 C91 C92 C93 -3(2) . . . . ?
C91 C92 C93 C94 -1(2) . . . . ?
C92 C93 C94 C89 2.2(19) . . . . ?
C90 C89 C94 C93 0.1(16) . . . . ?
C88 C89 C94 C93 173.6(11) . . . . ?
C85 C88 C95 C96 -117.6(11) . . . . ?
C101 C88 C95 C96 122.1(10) . . . . ?
C89 C88 C95 C96 -0.1(14) . . . . ?
C85 C88 C95 C100 66.7(12) . . . . ?
C101 C88 C95 C100 -53.6(11) . . . . ?
C89 C88 C95 C100 -175.8(9) . . . . ?
C100 C95 C96 C97 -2.9(15) . . . . ?
C88 C95 C96 C97 -178.6(10) . . . . ?
C95 C96 C97 C98 2.2(17) . . . . ?
C96 C97 C98 C99 -1.0(17) . . . . ?
C97 C98 C99 C100 0.7(17) . . . . ?
C98 C99 C100 C95 -1.5(17) . . . . ?
C96 C95 C100 C99 2.5(16) . . . . ?
C88 C95 C100 C99 178.5(10) . . . . ?
C85 C88 C101 C102 -5.3(14) . . . . ?
C95 C88 C101 C102 115.8(11) . . . . ?
C89 C88 C101 C102 -121.6(11) . . . . ?
C85 C88 C101 C106 -178.3(9) . . . . ?
C95 C88 C101 C106 -57.2(12) . . . . ?
C89 C88 C101 C106 65.3(12) . . . . ?
C106 C101 C102 C103 0.8(16) . . . . ?
C88 C101 C102 C103 -172.3(10) . . . . ?
C101 C102 C103 C104 1.1(18) . . . . ?
C102 C103 C104 C105 -2.0(18) . . . . ?
C103 C104 C105 C106 1.0(17) . . . . ?
C104 C105 C106 C101 1.0(17) . . . . ?
C102 C101 C106 C105 -1.9(16) . . . . ?
C88 C101 C106 C105 171.5(10) . . . . ?
C116 N6 C112 C113 0.6(18) . . . . ?
Pd2 N6 C112 C113 -178.9(9) . . . . ?
N6 C112 C113 C114 -0.1(19) . . . . ?
N6 C112 C113 Br6 -178.4(9) . . . . ?
C112 C113 C114 C115 -1.3(19) . . . . ?
Br6 C113 C114 C115 177.0(10) . . . . ?
C113 C114 C115 C116 2(2) . . . . ?
C112 N6 C116 C115 0.2(19) . . . . ?
Pd2 N6 C116 C115 179.8(9) . . . . ?
C114 C115 C116 N6 -2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 Br5 0.95 2.75 3.619(12) 152.5 2_646
C9 H9 Br6 0.95 3.06 3.728(11) 128.7 1_544
C30 H30 Br1 0.95 2.90 3.541(10) 125.8 1_455
C107 H107 Br2 0.95 2.91 3.403(12) 113.9 .
C111 H111 Br1 0.95 2.88 3.380(12) 114.3 .
C56 H56 Br1 0.95 2.81 3.665(11) 149.7 2_656
C58 H58 Br5 0.95 2.90 3.541(10) 126.3 1_455
C112 H112 Br4 0.95 2.85 3.336(13) 113.0 .
C116 H116 Br5 0.95 2.86 3.327(12) 111.1 .
C118 H18" Br4 0.99 3.10 3.87(2) 135.3 1_545
C3 H3 Br5 0.95 2.75 3.619(12) 152.5 2_646
C9 H9 Br6 0.95 3.06 3.728(11) 128.7 1_544
C30 H30 Br1 0.95 2.90 3.541(10) 125.8 1_455
C107 H107 Br2 0.95 2.91 3.403(12) 113.9 .
C111 H111 Br1 0.95 2.88 3.380(12) 114.3 .
C56 H56 Br1 0.95 2.81 3.665(11) 149.7 2_656
C58 H58 Br5 0.95 2.90 3.541(10) 126.3 1_455
C112 H112 Br4 0.95 2.85 3.336(13) 113.0 .
C116 H116 Br5 0.95 2.86 3.327(12) 111.1 .
C118 H18" Br4 0.99 3.10 3.87(2) 135.3 1_545
C3 H3 Br5 0.95 2.75 3.619(12) 152.5 2_646
C9 H9 Br6 0.95 3.06 3.728(11) 128.7 1_544
C30 H30 Br1 0.95 2.90 3.541(10) 125.8 1_455
C107 H107 Br2 0.95 2.91 3.403(12) 113.9 .
C111 H111 Br1 0.95 2.88 3.380(12) 114.3 .
C56 H56 Br1 0.95 2.81 3.665(11) 149.7 2_656
C58 H58 Br5 0.95 2.90 3.541(10) 126.3 1_455
C83 H83 Cl2 0.95 2.98 3.652(13) 128.7 2_656
C112 H112 Br4 0.95 2.85 3.336(13) 113.0 .
C116 H116 Br5 0.95 2.86 3.327(12) 111.1 .
C118 H18" Br4 0.99 3.10 3.87(2) 135.3 1_545
C3 H3 Br5 0.95 2.75 3.619(12) 152.5 2_646
C9 H9 Br6 0.95 3.06 3.728(11) 128.7 1_544
C30 H30 Br1 0.95 2.90 3.541(10) 125.8 1_455
C107 H107 Br2 0.95 2.91 3.403(12) 113.9 .
C111 H111 Br1 0.95 2.88 3.380(12) 114.3 .
C56 H56 Br1 0.95 2.81 3.665(11) 149.7 2_656
C58 H58 Br5 0.95 2.90 3.541(10) 126.3 1_455
C83 H83 Cl2 0.95 2.98 3.652(13) 128.7 2_656
C112 H112 Br4 0.95 2.85 3.336(13) 113.0 .
C116 H116 Br5 0.95 2.86 3.327(12) 111.1 .
C118 H18" Br4 0.99 3.10 3.87(2) 135.3 1_545
C3 H3 Br5 0.95 2.75 3.619(12) 152.5 2_646
C9 H9 Br6 0.95 3.06 3.728(11) 128.7 1_544
C30 H30 Br1 0.95 2.90 3.541(10) 125.8 1_455
C107 H107 Br2 0.95 2.91 3.403(12) 113.9 .
C111 H111 Br1 0.95 2.88 3.380(12) 114.3 .
C56 H56 Br1 0.95 2.81 3.665(11) 149.7 2_656
C58 H58 Br5 0.95 2.90 3.541(10) 126.3 1_455
C83 H83 Cl2 0.95 2.98 3.652(13) 128.7 2_656
C112 H112 Br4 0.95 2.85 3.336(13) 113.0 .
C116 H116 Br5 0.95 2.86 3.327(12) 111.1 .
C118 H18" Br4 0.99 3.10 3.87(2) 135.3 1_545

_refine_diff_density_max         2.793
_refine_diff_density_min         -2.584
_refine_diff_density_rms         0.164

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1585919'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47.20 H36.80 Cl4 N2.40 Pd0.80'
_chemical_formula_weight         864.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1629(5)
_cell_length_b                   31.1003(17)
_cell_length_c                   17.7075(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.4920(10)
_cell_angle_gamma                90
_cell_volume                     5003.0(5)
_cell_formula_units_Z            5
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4740
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.69

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   0.887
_exptl_transmission_factor_max   0.905
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.681
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37510
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.309
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19535
_reflns_number_gt                14341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0563P)²+5.1824P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.59(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19535
_refine_ls_number_parameters     1226
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.57119(7) 0.90792(2) 0.35619(4) 0.01690(16) Uani 1 1 d . . . . .
Pd2 Pd 0.24454(7) 0.66296(2) 0.34949(4) 0.01559(15) Uani 1 1 d . . . . .
Cl1 Cl 0.3807(2) 0.95762(7) 0.33166(15) 0.0224(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7479(2) 0.85445(7) 0.38147(14) 0.0185(5) Uani 1 1 d . . . . .
Cl3 Cl 0.7224(2) 1.06259(7) 0.51693(12) 0.0182(5) Uani 1 1 d . U . . .
Cl4 Cl 0.0627(2) 0.71523(7) 0.33142(13) 0.0157(5) Uani 1 1 d . . . . .
Cl5 Cl 0.4453(2) 0.61696(8) 0.36219(14) 0.0215(5) Uani 1 1 d . . . . .
Cl6 Cl 0.1002(3) 0.50592(7) 0.18467(12) 0.0206(5) Uani 1 1 d . U . . .
Cl7 Cl 0.3757(6) 0.9899(2) 1.0838(4) 0.128(2) Uani 1 1 d . . . . .
Cl8 Cl 0.2840(10) 0.9565(3) 0.9326(5) 0.177(4) Uani 1 1 d . . . . .
Cl9 Cl 0.4547(7) 0.1049(3) 0.2199(4) 0.157(3) Uani 1 1 d . . . . .
Cl10 Cl 0.7051(6) 0.0473(3) 0.2445(3) 0.158(4) Uani 1 1 d . . . . .
N1 N 0.3223(8) 0.8447(2) 0.3481(4) 0.0142(15) Uani 1 1 d . . . . .
N2 N 0.4356(8) 0.8429(2) 0.2495(4) 0.0155(16) Uani 1 1 d . . . . .
N3 N 0.7243(8) 0.9562(3) 0.3956(4) 0.0219(19) Uani 1 1 d . . . . .
N4 N 0.4887(8) 0.7274(3) 0.3628(4) 0.0161(16) Uani 1 1 d . . . . .
N5 N 0.3719(8) 0.7278(2) 0.4605(4) 0.0144(16) Uani 1 1 d . . . . .
N6 N 0.0952(9) 0.6142(3) 0.3091(4) 0.0199(18) Uani 1 1 d . . . . .
C28 C 0.1533(8) 0.8993(3) 0.6358(5) 0.0096(17) Uani 1 1 d . . . . .
C2 C 0.1794(9) 0.8648(3) 0.6977(5) 0.0127(18) Uani 1 1 d . . . . .
C3 C 0.2516(10) 0.8260(3) 0.6898(5) 0.019(2) Uani 1 1 d . . . . .
H3 H 0.2897 0.8198 0.6437 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2682(10) 0.7966(3) 0.7486(5) 0.020(2) Uani 1 1 d . . . . .
H4 H 0.3168 0.7702 0.7412 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2181(10) 0.8037(3) 0.8167(5) 0.0176(19) Uani 1 1 d . . . . .
H5 H 0.2295 0.7826 0.8559 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1494(9) 0.8428(3) 0.8270(5) 0.020(2) Uani 1 1 d . . . . .
H6 H 0.1163 0.8492 0.8745 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1293(9) 0.8725(3) 0.7679(5) 0.0169(19) Uani 1 1 d . . . . .
H7 H 0.0801 0.8988 0.7753 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2532(10) 0.9391(3) 0.6537(5) 0.018(2) Uani 1 1 d . . . . .
C9 C 0.3388(10) 0.9448(3) 0.7249(5) 0.018(2) Uani 1 1 d . . . . .
H9 H 0.3305 0.9247 0.7644 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4352(11) 0.9794(3) 0.7389(6) 0.023(2) Uani 1 1 d . . . . .
H10 H 0.4936 0.9822 0.7871 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4460(11) 1.0095(3) 0.6828(6) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.5123 1.0329 0.6921 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3598(10) 1.0054(3) 0.6127(6) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.3643 1.0267 0.5748 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2666(11) 0.9701(3) 0.5977(6) 0.020(2) Uani 1 1 d . . . . .
H13 H 0.2114 0.9670 0.5487 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0107(8) 0.9113(3) 0.6281(4) 0.0139(17) Uani 1 1 d . . . . .
C15 C -0.0633(10) 0.9534(3) 0.6322(5) 0.0175(19) Uani 1 1 d . . . . .
H15 H 0.0049 0.9764 0.6405 0.021 Uiso 1 1 calc R U . . .
C16 C -0.2124(10) 0.9620(3) 0.6245(5) 0.021(2) Uani 1 1 d . . . . .
H16 H -0.2449 0.9910 0.6259 0.025 Uiso 1 1 calc R U . . .
C17 C -0.3150(10) 0.9292(3) 0.6146(5) 0.018(2) Uani 1 1 d . . . . .
H17 H -0.4174 0.9354 0.6093 0.021 Uiso 1 1 calc R U . . .
C18 C -0.2649(10) 0.8870(3) 0.6126(5) 0.019(2) Uani 1 1 d . . . . .
H18 H -0.3333 0.8639 0.6067 0.023 Uiso 1 1 calc R U . . .
C19 C -0.1163(10) 0.8788(3) 0.6193(5) 0.0151(18) Uani 1 1 d . . . . .
H19 H -0.0844 0.8498 0.6177 0.018 Uiso 1 1 calc R U . . .
C20 C 0.1913(9) 0.8826(3) 0.5585(5) 0.0137(19) Uani 1 1 d . . . . .
C21 C 0.3400(9) 0.8763(3) 0.5503(5) 0.0139(18) Uani 1 1 d . . . . .
H21 H 0.4125 0.8806 0.5931 0.017 Uiso 1 1 calc R U . . .
C22 C 0.3842(9) 0.8640(3) 0.4824(5) 0.018(2) Uani 1 1 d . . . . .
H22 H 0.4858 0.8606 0.4781 0.021 Uiso 1 1 calc R U . . .
C23 C 0.2787(9) 0.8567(3) 0.4198(5) 0.0149(19) Uani 1 1 d . . . . .
C24 C 0.1320(10) 0.8619(3) 0.4263(5) 0.020(2) Uani 1 1 d . . . . .
H24 H 0.0600 0.8567 0.3836 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0887(9) 0.8748(3) 0.4952(5) 0.0162(19) Uani 1 1 d . . . . .
H25 H -0.0131 0.8783 0.4990 0.019 Uiso 1 1 calc R U . . .
C26 C 0.2535(9) 0.8135(3) 0.2998(5) 0.0154(19) Uani 1 1 d . . . . .
H26 H 0.1718 0.7963 0.3088 0.019 Uiso 1 1 calc R U . . .
C27 C 0.3234(10) 0.8121(3) 0.2389(5) 0.019(2) Uani 1 1 d . . . . .
H27 H 0.3015 0.7938 0.1961 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4327(10) 0.8627(3) 0.3169(5) 0.017(2) Uani 1 1 d . . . . .
C29 C 0.5397(9) 0.8525(3) 0.1980(5) 0.0152(18) Uani 1 1 d . . . . .
C30 C 0.5385(11) 0.8925(3) 0.1665(6) 0.022(2) Uani 1 1 d . . . . .
H30 H 0.4683 0.9132 0.1776 0.026 Uiso 1 1 calc R U . . .
C31 C 0.6399(10) 0.9026(3) 0.1182(5) 0.023(2) Uani 1 1 d . . . . .
H31 H 0.6398 0.9307 0.0971 0.027 Uiso 1 1 calc R U . . .
C32 C 0.7434(10) 0.8724(3) 0.0994(5) 0.018(2) Uani 1 1 d . . . . .
C33 C 0.7400(10) 0.8322(3) 0.1317(5) 0.021(2) Uani 1 1 d . . . . .
H33 H 0.8100 0.8112 0.1210 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6359(10) 0.8213(3) 0.1803(5) 0.021(2) Uani 1 1 d . . . . .
H34 H 0.6322 0.7930 0.2004 0.025 Uiso 1 1 calc R U . . .
C35 C 0.8514(9) 0.8871(3) 0.0436(5) 0.0152(19) Uani 1 1 d . . . . .
C36 C 0.9690(10) 0.8530(3) 0.0352(5) 0.020(2) Uani 1 1 d . . . . .
C37 C 0.9271(10) 0.8132(3) 0.0013(5) 0.021(2) Uani 1 1 d . . . . .
H37 H 0.8254 0.8080 -0.0142 0.025 Uiso 1 1 calc R U . . .
C38 C 1.0267(11) 0.7812(3) -0.0105(5) 0.023(2) Uani 1 1 d . . . . .
H38 H 0.9942 0.7545 -0.0326 0.028 Uiso 1 1 calc R U . . .
C39 C 1.1781(11) 0.7895(4) 0.0114(5) 0.027(2) Uani 1 1 d . . . . .
H39 H 1.2490 0.7681 0.0042 0.033 Uiso 1 1 calc R U . . .
C40 C 1.2223(11) 0.8283(4) 0.0429(5) 0.028(2) Uani 1 1 d . . . . .
H40 H 1.3241 0.8337 0.0572 0.034 Uiso 1 1 calc R U . . .
C41 C 1.1201(10) 0.8598(3) 0.0543(5) 0.024(2) Uani 1 1 d . . . . .
H41 H 1.1536 0.8867 0.0756 0.028 Uiso 1 1 calc R U . . .
C42 C 0.7670(9) 0.8922(3) -0.0369(5) 0.0148(18) Uani 1 1 d . . . . .
C43 C 0.6190(10) 0.8811(3) -0.0556(5) 0.021(2) Uani 1 1 d . . . . .
H43 H 0.5627 0.8738 -0.0160 0.025 Uiso 1 1 calc R U . . .
C44 C 0.5509(11) 0.8804(4) -0.1319(5) 0.027(2) Uani 1 1 d . . . . .
H44 H 0.4498 0.8731 -0.1434 0.032 Uiso 1 1 calc R U . . .
C45 C 0.6326(11) 0.8903(3) -0.1893(5) 0.023(2) Uani 1 1 d . . . . .
H45 H 0.5885 0.8888 -0.2408 0.028 Uiso 1 1 calc R U . . .
C46 C 0.7779(10) 0.9025(3) -0.1729(5) 0.022(2) Uani 1 1 d . . . . .
H46 H 0.8319 0.9110 -0.2127 0.027 Uiso 1 1 calc R U . . .
C47 C 0.8441(9) 0.9024(3) -0.0991(5) 0.020(2) Uani 1 1 d . . . . .
H47 H 0.9456 0.9094 -0.0890 0.024 Uiso 1 1 calc R U . . .
C48 C 0.9159(10) 0.9291(3) 0.0765(5) 0.021(2) Uani 1 1 d . . . . .
C49 C 0.9929(11) 0.9308(4) 0.1503(6) 0.025(2) Uani 1 1 d . . . . .
H49 H 1.0090 0.9048 0.1781 0.030 Uiso 1 1 calc R U . . .
C50 C 1.0455(12) 0.9680(4) 0.1842(6) 0.034(3) Uani 1 1 d . . . . .
H50 H 1.0996 0.9672 0.2337 0.041 Uiso 1 1 calc R U . . .
C51 C 1.0207(12) 1.0070(4) 0.1470(6) 0.038(3) Uani 1 1 d . . . . .
H51 H 1.0565 1.0330 0.1707 0.046 Uiso 1 1 calc R U . . .
C52 C 0.9435(11) 1.0073(4) 0.0751(6) 0.034(2) Uani 1 1 d . . . . .
H52 H 0.9247 1.0340 0.0495 0.041 Uiso 1 1 calc R U . . .
C53 C 0.8919(10) 0.9693(3) 0.0389(6) 0.025(2) Uani 1 1 d . . . . .
H53 H 0.8403 0.9704 -0.0112 0.030 Uiso 1 1 calc R U . . .
C54 C 0.6854(12) 0.9888(3) 0.4355(6) 0.028(2) Uani 1 1 d . . . . .
H54 H 0.5871 0.9904 0.4470 0.033 Uiso 1 1 calc R U . . .
C55 C 0.7845(11) 1.0210(4) 0.4614(6) 0.028(2) Uani 1 1 d . . . . .
C56 C 0.9282(12) 1.0183(4) 0.4444(6) 0.033(3) Uani 1 1 d . . . . .
H56 H 0.9988 1.0396 0.4621 0.039 Uiso 1 1 calc R U . . .
C57 C 0.9653(12) 0.9850(4) 0.4025(6) 0.033(3) Uani 1 1 d . . . . .
H57 H 1.0624 0.9829 0.3895 0.039 Uiso 1 1 calc R U . . .
C58 C 0.8635(11) 0.9541(4) 0.3784(6) 0.028(2) Uani 1 1 d . . . . .
H58 H 0.8913 0.9306 0.3490 0.034 Uiso 1 1 calc R U . . .
C59 C 0.6620(9) 0.6699(3) 0.0785(4) 0.018(2) Uani 1 1 d . . . . .
C60 C 0.6309(9) 0.7023(3) 0.0125(5) 0.0162(19) Uani 1 1 d . . . . .
C61 C 0.5595(9) 0.7420(3) 0.0191(5) 0.019(2) Uani 1 1 d . . . . .
H61 H 0.5242 0.7492 0.0656 0.023 Uiso 1 1 calc R U . . .
C62 C 0.5402(10) 0.7705(3) -0.0409(5) 0.019(2) Uani 1 1 d . . . . .
H62 H 0.4914 0.7970 -0.0351 0.023 Uiso 1 1 calc R U . . .
C63 C 0.5902(10) 0.7613(3) -0.1089(5) 0.022(2) Uani 1 1 d . . . . .
H63 H 0.5742 0.7810 -0.1503 0.026 Uiso 1 1 calc R U . . .
C64 C 0.6638(10) 0.7232(3) -0.1164(5) 0.022(2) Uani 1 1 d . . . . .
H64 H 0.7011 0.7168 -0.1627 0.027 Uiso 1 1 calc R U . . .
C65 C 0.6833(9) 0.6945(3) -0.0570(5) 0.0165(19) Uani 1 1 d . . . . .
H65 H 0.7342 0.6684 -0.0634 0.020 Uiso 1 1 calc R U . . .
C66 C 0.5658(9) 0.6292(3) 0.0630(5) 0.0164(19) Uani 1 1 d . . . . .
C67 C 0.5515(11) 0.6017(3) 0.1249(6) 0.025(2) Uani 1 1 d . . . . .
H67 H 0.6034 0.6081 0.1736 0.030 Uiso 1 1 calc R U . . .
C68 C 0.4618(11) 0.5650(3) 0.1156(6) 0.028(2) Uani 1 1 d . . . . .
H68 H 0.4506 0.5472 0.1580 0.034 Uiso 1 1 calc R U . . .
C69 C 0.3904(11) 0.5551(3) 0.0447(6) 0.028(2) Uani 1 1 d . . . . .
H69 H 0.3299 0.5302 0.0382 0.034 Uiso 1 1 calc R U . . .
C70 C 0.4056(11) 0.5808(3) -0.0167(6) 0.026(2) Uani 1 1 d . . . . .
H70 H 0.3578 0.5733 -0.0658 0.031 Uiso 1 1 calc R U . . .
C71 C 0.4926(10) 0.6184(3) -0.0067(5) 0.020(2) Uani 1 1 d . . . . .
H71 H 0.5003 0.6365 -0.0492 0.024 Uiso 1 1 calc R U . . .
C72 C 0.8263(9) 0.6581(3) 0.0837(5) 0.0172(19) Uani 1 1 d . . . . .
C73 C 0.9309(9) 0.6917(3) 0.0921(5) 0.0163(19) Uani 1 1 d . . . . .
H73 H 0.8992 0.7208 0.0940 0.020 Uiso 1 1 calc R U . . .
C74 C 1.0793(10) 0.6823(3) 0.0976(5) 0.022(2) Uani 1 1 d . . . . .
H74 H 1.1500 0.7047 0.1059 0.026 Uiso 1 1 calc R U . . .
C75 C 1.1253(10) 0.6397(3) 0.0911(5) 0.023(2) Uani 1 1 d . . . . .
H75 H 1.2273 0.6333 0.0944 0.028 Uiso 1 1 calc R U . . .
C76 C 1.0249(10) 0.6077(3) 0.0801(5) 0.021(2) Uani 1 1 d . . . . .
H76 H 1.0569 0.5790 0.0736 0.025 Uiso 1 1 calc R U . . .
C77 C 0.8755(10) 0.6162(3) 0.0782(5) 0.020(2) Uani 1 1 d . . . . .
H77 H 0.8068 0.5932 0.0732 0.025 Uiso 1 1 calc R U . . .
C78 C 0.6247(10) 0.6885(3) 0.1544(5) 0.018(2) Uani 1 1 d . . . . .
C79 C 0.7257(10) 0.6969(3) 0.2170(5) 0.0165(19) Uani 1 1 d . . . . .
H79 H 0.8277 0.6935 0.2136 0.020 Uiso 1 1 calc R U . . .
C80 C 0.6805(10) 0.7103(3) 0.2863(5) 0.0158(19) Uani 1 1 d . . . . .
H80 H 0.7510 0.7157 0.3296 0.019 Uiso 1 1 calc R U . . .
C81 C 0.5328(9) 0.7157(3) 0.2903(5) 0.0141(18) Uani 1 1 d . . . . .
C82 C 0.4288(10) 0.7094(3) 0.2287(5) 0.0161(19) Uani 1 1 d . . . . .
H82 H 0.3276 0.7142 0.2325 0.019 Uiso 1 1 calc R U . . .
C83 C 0.4737(10) 0.6959(3) 0.1600(5) 0.019(2) Uani 1 1 d . . . . .
H83 H 0.4024 0.6916 0.1166 0.023 Uiso 1 1 calc R U . . .
C84 C 0.5553(10) 0.7582(3) 0.4121(5) 0.018(2) Uani 1 1 d . . . . .
H84 H 0.6371 0.7757 0.4047 0.021 Uiso 1 1 calc R U . . .
C85 C 0.4815(10) 0.7582(3) 0.4720(5) 0.020(2) Uani 1 1 d . . . . .
H85 H 0.5012 0.7763 0.5155 0.024 Uiso 1 1 calc R U . . .
C86 C 0.3777(9) 0.7084(3) 0.3926(5) 0.0140(19) Uani 1 1 d . . . . .
C87 C 0.2705(10) 0.7165(3) 0.5124(5) 0.0175(19) Uani 1 1 d . . . . .
C88 C 0.1707(10) 0.7468(3) 0.5299(5) 0.019(2) Uani 1 1 d . . . . .
H88 H 0.1697 0.7748 0.5084 0.023 Uiso 1 1 calc R U . . .
C89 C 0.0702(10) 0.7355(3) 0.5802(5) 0.0179(19) Uani 1 1 d . . . . .
H89 H 0.0026 0.7565 0.5933 0.022 Uiso 1 1 calc R U . . .
C90 C 0.0669(10) 0.6947(3) 0.6112(5) 0.017(2) Uani 1 1 d . . . . .
C91 C 0.1673(9) 0.6647(3) 0.5903(5) 0.0203(19) Uani 1 1 d . . . . .
H91 H 0.1665 0.6364 0.6103 0.024 Uiso 1 1 calc R U . . .
C92 C 0.2690(10) 0.6750(3) 0.5408(5) 0.018(2) Uani 1 1 d . . . . .
H92 H 0.3358 0.6540 0.5269 0.022 Uiso 1 1 calc R U . . .
C93 C -0.0369(10) 0.6812(3) 0.6681(5) 0.0154(19) Uani 1 1 d . . . . .
C94 C -0.1104(10) 0.6388(3) 0.6391(5) 0.016(2) Uani 1 1 d . . . . .
C95 C -0.1859(11) 0.6376(3) 0.5647(6) 0.026(2) Uani 1 1 d . . . . .
H95 H -0.1815 0.6620 0.5328 0.031 Uiso 1 1 calc R U . . .
C96 C -0.2667(12) 0.6019(4) 0.5361(6) 0.029(2) Uani 1 1 d . . . . .
H96 H -0.3169 0.6021 0.4856 0.035 Uiso 1 1 calc R U . . .
C97 C -0.2728(11) 0.5664(3) 0.5821(6) 0.029(2) Uani 1 1 d . . . . .
H97 H -0.3309 0.5423 0.5641 0.035 Uiso 1 1 calc R U . . .
C98 C -0.1950(11) 0.5656(3) 0.6542(6) 0.026(2) Uani 1 1 d . . . . .
H98 H -0.1969 0.5406 0.6849 0.031 Uiso 1 1 calc R U . . .
C99 C -0.1129(11) 0.6017(3) 0.6825(5) 0.020(2) Uani 1 1 d . . . . .
H99 H -0.0584 0.6006 0.7319 0.024 Uiso 1 1 calc R U . . .
C100 C 0.0496(10) 0.6770(3) 0.7497(5) 0.017(2) Uani 1 1 d . . . . .
C101 C -0.0280(10) 0.6670(3) 0.8107(5) 0.021(2) Uani 1 1 d . . . . .
H101 H -0.1307 0.6614 0.8012 0.025 Uiso 1 1 calc R U . . .
C102 C 0.0424(10) 0.6654(4) 0.8837(5) 0.025(2) Uani 1 1 d . . . . .
H102 H -0.0117 0.6584 0.9243 0.030 Uiso 1 1 calc R U . . .
C103 C 0.1933(11) 0.6740(3) 0.8992(5) 0.025(2) Uani 1 1 d . . . . .
H103 H 0.2414 0.6739 0.9501 0.030 Uiso 1 1 calc R U . . .
C104 C 0.2700(11) 0.6825(3) 0.8398(6) 0.026(2) Uani 1 1 d . . . . .
H104 H 0.3728 0.6879 0.8494 0.031 Uiso 1 1 calc R U . . .
C105 C 0.1999(10) 0.6834(3) 0.7658(5) 0.020(2) Uani 1 1 d . . . . .
H105 H 0.2559 0.6885 0.7252 0.024 Uiso 1 1 calc R U . . .
C106 C -0.1554(10) 0.7160(3) 0.6775(5) 0.0163(19) Uani 1 1 d . . . . .
C107 C -0.1099(10) 0.7549(3) 0.7127(5) 0.0168(19) Uani 1 1 d . . . . .
H107 H -0.0087 0.7596 0.7301 0.020 Uiso 1 1 calc R U . . .
C108 C -0.2119(10) 0.7862(3) 0.7221(5) 0.021(2) Uani 1 1 d . . . . .
H108 H -0.1788 0.8127 0.7449 0.025 Uiso 1 1 calc R U . . .
C109 C -0.3586(11) 0.7805(3) 0.7001(5) 0.021(2) Uani 1 1 d . . . . .
H109 H -0.4270 0.8028 0.7062 0.026 Uiso 1 1 calc R U . . .
C110 C -0.4046(10) 0.7419(3) 0.6688(5) 0.021(2) Uani 1 1 d . . . . .
H110 H -0.5069 0.7370 0.6550 0.025 Uiso 1 1 calc R U . . .
C111 C -0.3061(10) 0.7096(3) 0.6567(5) 0.019(2) Uani 1 1 d . . . . .
H111 H -0.3411 0.6832 0.6342 0.023 Uiso 1 1 calc R U . . .
C112 C 0.0414(13) 0.5488(3) 0.2424(6) 0.031(3) Uani 1 1 d . . . . .
C113 C 0.1370(11) 0.5812(3) 0.2665(5) 0.023(2) Uani 1 1 d . . . . .
H113 H 0.2342 0.5805 0.2533 0.028 Uiso 1 1 calc R U . . .
C114 C -0.0416(10) 0.6145(3) 0.3272(6) 0.026(2) Uani 1 1 d . . . . .
H114 H -0.0710 0.6376 0.3571 0.031 Uiso 1 1 calc R U . . .
C115 C -0.1422(12) 0.5825(4) 0.3040(6) 0.029(2) Uani 1 1 d . . . . .
H115 H -0.2389 0.5840 0.3178 0.035 Uiso 1 1 calc R U . . .
C116 C -0.1031(12) 0.5484(4) 0.2610(6) 0.035(3) Uani 1 1 d . . . . .
H116 H -0.1702 0.5260 0.2448 0.042 Uiso 1 1 calc R U . . .
C117 C 0.2774(15) 0.9995(6) 0.9914(10) 0.076(5) Uani 1 1 d . . . . .
H11A H 0.1733 1.0061 0.9964 0.091 Uiso 1 1 calc R U . . .
H11B H 0.3199 1.0249 0.9685 0.091 Uiso 1 1 calc R U . . .
C118 C 0.5351(18) 0.0617(8) 0.2695(13) 0.135(10) Uani 1 1 d . . . . .
H11C H 0.4680 0.0367 0.2610 0.162 Uiso 1 1 calc R U . . .
H11D H 0.5470 0.0685 0.3245 0.162 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.959(10) . ?
Pd1 N3 2.110(8) . ?
Pd1 Cl2 2.323(2) . ?
Pd1 Cl1 2.329(2) . ?
Pd2 C86 1.956(9) . ?
Pd2 N6 2.103(8) . ?
Pd2 Cl5 2.318(2) . ?
Pd2 Cl4 2.320(2) . ?
Cl3 C55 1.764(11) . ?
Cl6 C112 1.806(10) . ?
Cl7 C117 1.786(17) . ?
Cl8 C117 1.701(19) . ?
Cl9 C118 1.719(19) . ?
Cl10 C118 1.732(16) . ?
N1 C1 1.337(11) . ?
N1 C26 1.390(11) . ?
N1 C23 1.430(10) . ?
N2 C1 1.347(11) . ?
N2 C27 1.398(11) . ?
N2 C29 1.435(10) . ?
N3 C54 1.311(13) . ?
N3 C58 1.351(12) . ?
N4 C86 1.342(11) . ?
N4 C84 1.382(12) . ?
N4 C81 1.443(10) . ?
N5 C86 1.352(11) . ?
N5 C85 1.376(12) . ?
N5 C87 1.433(10) . ?
N6 C114 1.335(12) . ?
N6 C113 1.360(12) . ?
C28 C2 1.530(12) . ?
C28 C14 1.536(11) . ?
C28 C20 1.545(11) . ?
C28 C8 1.548(13) . ?
C2 C3 1.391(12) . ?
C2 C7 1.401(11) . ?
C3 C4 1.379(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.399(13) . ?
C8 C9 1.407(13) . ?
C9 C10 1.392(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(14) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.393(12) . ?
C14 C15 1.400(13) . ?
C15 C16 1.382(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(12) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.388(12) . ?
C20 C21 1.403(11) . ?
C21 C22 1.372(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(12) . ?
C24 C25 1.390(12) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.324(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.362(13) . ?
C29 C34 1.376(12) . ?
C30 C31 1.379(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.404(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(14) . ?
C32 C35 1.554(12) . ?
C33 C34 1.407(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C48 1.518(13) . ?
C35 C36 1.533(12) . ?
C35 C42 1.540(13) . ?
C36 C41 1.398(13) . ?
C36 C37 1.405(14) . ?
C37 C38 1.383(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.414(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(14) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.396(13) . ?
C42 C47 1.419(12) . ?
C43 C44 1.412(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.403(13) . ?
C48 C53 1.421(14) . ?
C49 C50 1.360(15) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.398(15) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.390(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(14) . ?
C56 C57 1.343(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.369(14) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C72 1.540(12) . ?
C59 C78 1.542(12) . ?
C59 C60 1.541(12) . ?
C59 C66 1.547(13) . ?
C60 C65 1.400(12) . ?
C60 C61 1.411(13) . ?
C61 C62 1.377(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(12) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C71 1.367(13) . ?
C66 C67 1.409(13) . ?
C67 C68 1.403(14) . ?
C67 H67 0.9500 . ?
C68 C69 1.372(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(14) . ?
C69 H69 0.9500 . ?
C70 C71 1.414(13) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C77 1.385(13) . ?
C72 C73 1.414(13) . ?
C73 C74 1.382(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.399(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.352(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.391(13) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.374(13) . ?
C78 C83 1.419(12) . ?
C79 C80 1.409(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.374(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.365(12) . ?
C82 C83 1.400(12) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.330(11) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C87 C88 1.376(12) . ?
C87 C92 1.385(12) . ?
C88 C89 1.406(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.384(13) . ?
C89 H89 0.9500 . ?
C90 C91 1.392(13) . ?
C90 C93 1.532(12) . ?
C91 C92 1.397(11) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.539(13) . ?
C93 C106 1.556(13) . ?
C93 C100 1.559(12) . ?
C94 C99 1.389(14) . ?
C94 C95 1.407(13) . ?
C95 C96 1.391(15) . ?
C95 H95 0.9500 . ?
C96 C97 1.379(15) . ?
C96 H96 0.9500 . ?
C97 C98 1.379(14) . ?
C97 H97 0.9500 . ?
C98 C99 1.405(14) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C105 1.384(12) . ?
C100 C101 1.403(11) . ?
C101 C102 1.368(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.400(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.365(13) . ?
C103 H103 0.9500 . ?
C104 C105 1.383(13) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C111 1.396(12) . ?
C106 C107 1.399(13) . ?
C107 C108 1.375(12) . ?
C107 H107 0.9500 . ?
C108 C109 1.362(13) . ?
C108 H108 0.9500 . ?
C109 C110 1.366(14) . ?
C109 H109 0.9500 . ?
C110 C111 1.384(13) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.365(14) . ?
C112 C116 1.406(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.382(14) . ?
C114 H114 0.9500 . ?
C115 C116 1.380(15) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 178.2(3) . . ?
C1 Pd1 Cl2 87.6(3) . . ?
N3 Pd1 Cl2 91.7(2) . . ?
C1 Pd1 Cl1 88.6(3) . . ?
N3 Pd1 Cl1 92.2(2) . . ?
Cl2 Pd1 Cl1 175.72(9) . . ?
C86 Pd2 N6 176.6(3) . . ?
C86 Pd2 Cl5 87.8(3) . . ?
N6 Pd2 Cl5 93.5(2) . . ?
C86 Pd2 Cl4 87.0(3) . . ?
N6 Pd2 Cl4 92.0(2) . . ?
Cl5 Pd2 Cl4 172.95(9) . . ?
C1 N1 C26 110.2(7) . . ?
C1 N1 C23 124.9(8) . . ?
C26 N1 C23 124.9(7) . . ?
C1 N2 C27 109.5(7) . . ?
C1 N2 C29 123.9(8) . . ?
C27 N2 C29 126.5(7) . . ?
C54 N3 C58 119.4(9) . . ?
C54 N3 Pd1 120.8(7) . . ?
C58 N3 Pd1 119.8(7) . . ?
C86 N4 C84 110.6(7) . . ?
C86 N4 C81 123.6(8) . . ?
C84 N4 C81 125.8(7) . . ?
C86 N5 C85 109.0(7) . . ?
C86 N5 C87 124.4(7) . . ?
C85 N5 C87 126.6(7) . . ?
C114 N6 C113 118.7(9) . . ?
C114 N6 Pd2 120.2(7) . . ?
C113 N6 Pd2 121.1(6) . . ?
C2 C28 C14 107.0(6) . . ?
C2 C28 C20 111.4(7) . . ?
C14 C28 C20 109.6(7) . . ?
C2 C28 C8 112.4(7) . . ?
C14 C28 C8 111.7(7) . . ?
C20 C28 C8 104.8(6) . . ?
C3 C2 C7 116.9(8) . . ?
C3 C2 C28 124.7(7) . . ?
C7 C2 C28 118.5(8) . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 122.9(9) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 117.8(8) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 119.9(8) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.9(9) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C13 C8 C9 117.2(9) . . ?
C13 C8 C28 120.6(8) . . ?
C9 C8 C28 122.1(8) . . ?
C10 C9 C8 121.6(9) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 120.0(9) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.8(9) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.4(9) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 121.0(9) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C19 C14 C15 116.4(8) . . ?
C19 C14 C28 119.5(8) . . ?
C15 C14 C28 124.1(8) . . ?
C16 C15 C14 121.3(9) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.1(9) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 118.5(8) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 119.9(9) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C14 122.8(9) . . ?
C18 C19 H19 118.6 . . ?
C14 C19 H19 118.6 . . ?
C25 C20 C21 117.1(8) . . ?
C25 C20 C28 124.5(7) . . ?
C21 C20 C28 118.3(7) . . ?
C22 C21 C20 122.1(8) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 119.4(8) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.0(8) . . ?
C24 C23 N1 119.7(8) . . ?
C22 C23 N1 120.3(7) . . ?
C23 C24 C25 120.1(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 121.3(8) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 N1 107.1(8) . . ?
C27 C26 H26 126.4 . . ?
N1 C26 H26 126.4 . . ?
C26 C27 N2 107.1(8) . . ?
C26 C27 H27 126.5 . . ?
N2 C27 H27 126.5 . . ?
N1 C1 N2 106.1(8) . . ?
N1 C1 Pd1 130.0(6) . . ?
N2 C1 Pd1 123.9(6) . . ?
C30 C29 C34 121.5(8) . . ?
C30 C29 N2 118.7(8) . . ?
C34 C29 N2 119.7(8) . . ?
C29 C30 C31 119.5(9) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 121.7(9) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 117.1(8) . . ?
C33 C32 C35 125.5(8) . . ?
C31 C32 C35 117.4(9) . . ?
C32 C33 C34 121.8(9) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C33 118.3(9) . . ?
C29 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C48 C35 C36 112.9(8) . . ?
C48 C35 C42 113.0(7) . . ?
C36 C35 C42 104.8(7) . . ?
C48 C35 C32 104.9(7) . . ?
C36 C35 C32 111.9(8) . . ?
C42 C35 C32 109.5(7) . . ?
C41 C36 C37 116.4(9) . . ?
C41 C36 C35 123.8(9) . . ?
C37 C36 C35 119.6(8) . . ?
C38 C37 C36 123.2(9) . . ?
C38 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C37 C38 C39 118.1(10) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C40 C39 C38 119.9(9) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.8(10) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 121.5(10) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?
C43 C42 C47 116.0(8) . . ?
C43 C42 C35 123.3(8) . . ?
C47 C42 C35 120.0(7) . . ?
C42 C43 C44 121.7(8) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 119.2(9) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.7(9) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.8(8) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C42 122.6(8) . . ?
C46 C47 H47 118.7 . . ?
C42 C47 H47 118.7 . . ?
C49 C48 C53 115.5(10) . . ?
C49 C48 C35 121.0(9) . . ?
C53 C48 C35 123.3(8) . . ?
C50 C49 C48 123.4(10) . . ?
C50 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
C49 C50 C51 120.5(10) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 118.7(10) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C53 121.4(11) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C48 120.5(9) . . ?
C52 C53 H53 119.7 . . ?
C48 C53 H53 119.7 . . ?
N3 C54 C55 121.5(10) . . ?
N3 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C54 C55 C56 118.8(10) . . ?
C54 C55 Cl3 117.9(8) . . ?
C56 C55 Cl3 123.3(8) . . ?
C57 C56 C55 118.7(10) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 120.2(10) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
N3 C58 C57 121.3(10) . . ?
N3 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C72 C59 C78 111.3(7) . . ?
C72 C59 C60 106.5(7) . . ?
C78 C59 C60 112.0(8) . . ?
C72 C59 C66 110.2(8) . . ?
C78 C59 C66 106.0(7) . . ?
C60 C59 C66 110.8(7) . . ?
C65 C60 C61 116.1(8) . . ?
C65 C60 C59 120.2(8) . . ?
C61 C60 C59 123.5(8) . . ?
C62 C61 C60 120.9(8) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 C61 121.3(9) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 119.1(9) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C65 C64 C63 120.2(8) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C60 122.3(9) . . ?
C64 C65 H65 118.9 . . ?
C60 C65 H65 118.9 . . ?
C71 C66 C67 118.0(9) . . ?
C71 C66 C59 124.2(8) . . ?
C67 C66 C59 117.8(8) . . ?
C68 C67 C66 120.9(10) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C69 C68 C67 119.5(10) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C70 C69 C68 120.5(10) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 119.8(9) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C66 C71 C70 121.2(9) . . ?
C66 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C77 C72 C73 118.7(8) . . ?
C77 C72 C59 123.0(9) . . ?
C73 C72 C59 118.3(8) . . ?
C74 C73 C72 119.9(9) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.0(9) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.2(9) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C77 120.8(9) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C72 C77 C76 120.4(9) . . ?
C72 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C79 C78 C83 118.2(8) . . ?
C79 C78 C59 124.9(8) . . ?
C83 C78 C59 116.8(8) . . ?
C78 C79 C80 121.1(8) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C81 C80 C79 118.9(8) . . ?
C81 C80 H80 120.5 . . ?
C79 C80 H80 120.5 . . ?
C82 C81 C80 122.1(8) . . ?
C82 C81 N4 119.9(7) . . ?
C80 C81 N4 117.9(8) . . ?
C81 C82 C83 118.9(8) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 H82 120.6 . . ?
C82 C83 C78 120.6(9) . . ?
C82 C83 H83 119.7 . . ?
C78 C83 H83 119.7 . . ?
C85 C84 N4 106.0(8) . . ?
C85 C84 H84 127.0 . . ?
N4 C84 H84 127.0 . . ?
C84 C85 N5 108.5(8) . . ?
C84 C85 H85 125.7 . . ?
N5 C85 H85 125.7 . . ?
N4 C86 N5 105.8(8) . . ?
N4 C86 Pd2 129.2(6) . . ?
N5 C86 Pd2 125.0(6) . . ?
C88 C87 C92 121.2(8) . . ?
C88 C87 N5 118.8(8) . . ?
C92 C87 N5 120.0(8) . . ?
C87 C88 C89 118.7(8) . . ?
C87 C88 H88 120.6 . . ?
C89 C88 H88 120.6 . . ?
C90 C89 C88 122.0(8) . . ?
C90 C89 H89 119.0 . . ?
C88 C89 H89 119.0 . . ?
C89 C90 C91 117.3(8) . . ?
C89 C90 C93 124.0(8) . . ?
C91 C90 C93 118.7(8) . . ?
C90 C91 C92 122.1(9) . . ?
C90 C91 H91 119.0 . . ?
C92 C91 H91 119.0 . . ?
C87 C92 C91 118.7(8) . . ?
C87 C92 H92 120.6 . . ?
C91 C92 H92 120.6 . . ?
C90 C93 C94 107.3(7) . . ?
C90 C93 C106 112.5(8) . . ?
C94 C93 C106 110.4(7) . . ?
C90 C93 C100 110.4(7) . . ?
C94 C93 C100 112.5(7) . . ?
C106 C93 C100 103.8(7) . . ?
C99 C94 C95 117.0(9) . . ?
C99 C94 C93 124.5(8) . . ?
C95 C94 C93 118.5(9) . . ?
C96 C95 C94 122.4(10) . . ?
C96 C95 H95 118.8 . . ?
C94 C95 H95 118.8 . . ?
C97 C96 C95 118.9(10) . . ?
C97 C96 H96 120.5 . . ?
C95 C96 H96 120.5 . . ?
C96 C97 C98 120.4(10) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C97 C98 C99 120.3(10) . . ?
C97 C98 H98 119.8 . . ?
C99 C98 H98 119.8 . . ?
C94 C99 C98 120.8(9) . . ?
C94 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C105 C100 C101 117.6(8) . . ?
C105 C100 C93 123.4(8) . . ?
C101 C100 C93 119.0(8) . . ?
C102 C101 C100 120.8(8) . . ?
C102 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C101 C102 C103 120.7(8) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 118.7(9) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C103 C104 C105 120.8(9) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C104 C105 C100 121.3(8) . . ?
C104 C105 H105 119.4 . . ?
C100 C105 H105 119.4 . . ?
C111 C106 C107 117.8(9) . . ?
C111 C106 C93 123.7(9) . . ?
C107 C106 C93 118.4(8) . . ?
C108 C107 C106 119.9(9) . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C109 C108 C107 122.3(10) . . ?
C109 C108 H108 118.9 . . ?
C107 C108 H108 118.9 . . ?
C108 C109 C110 118.1(9) . . ?
C108 C109 H109 120.9 . . ?
C110 C109 H109 120.9 . . ?
C109 C110 C111 121.8(9) . . ?
C109 C110 H110 119.1 . . ?
C111 C110 H110 119.1 . . ?
C110 C111 C106 119.9(9) . . ?
C110 C111 H111 120.0 . . ?
C106 C111 H111 120.0 . . ?
C113 C112 C116 121.3(10) . . ?
C113 C112 Cl6 119.7(8) . . ?
C116 C112 Cl6 119.0(8) . . ?
N6 C113 C112 121.0(9) . . ?
N6 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
N6 C114 C115 122.3(10) . . ?
N6 C114 H114 118.8 . . ?
C115 C114 H114 118.8 . . ?
C116 C115 C114 120.4(10) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C112 116.3(10) . . ?
C115 C116 H116 121.9 . . ?
C112 C116 H116 121.9 . . ?
Cl8 C117 Cl7 112.1(9) . . ?
Cl8 C117 H11A 109.2 . . ?
Cl7 C117 H11A 109.2 . . ?
Cl8 C117 H11B 109.2 . . ?
Cl7 C117 H11B 109.2 . . ?
H11A C117 H11B 107.9 . . ?
Cl9 C118 Cl10 114.3(10) . . ?
Cl9 C118 H11C 108.7 . . ?
Cl10 C118 H11C 108.7 . . ?
Cl9 C118 H11D 108.7 . . ?
Cl10 C118 H11D 108.7 . . ?
H11C C118 H11D 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C28 C2 C3 130.1(9) . . . . ?
C20 C28 C2 C3 10.4(12) . . . . ?
C8 C28 C2 C3 -106.9(10) . . . . ?
C14 C28 C2 C7 -50.7(10) . . . . ?
C20 C28 C2 C7 -170.4(8) . . . . ?
C8 C28 C2 C7 72.3(10) . . . . ?
C7 C2 C3 C4 1.7(13) . . . . ?
C28 C2 C3 C4 -179.1(8) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?
C3 C4 C5 C6 -1.1(15) . . . . ?
C4 C5 C6 C7 2.3(14) . . . . ?
C5 C6 C7 C2 -1.5(14) . . . . ?
C3 C2 C7 C6 -0.4(13) . . . . ?
C28 C2 C7 C6 -179.7(8) . . . . ?
C2 C28 C8 C13 167.3(8) . . . . ?
C14 C28 C8 C13 -72.3(10) . . . . ?
C20 C28 C8 C13 46.2(10) . . . . ?
C2 C28 C8 C9 -9.8(11) . . . . ?
C14 C28 C8 C9 110.5(9) . . . . ?
C20 C28 C8 C9 -130.9(8) . . . . ?
C13 C8 C9 C10 -1.3(13) . . . . ?
C28 C8 C9 C10 175.9(8) . . . . ?
C8 C9 C10 C11 1.5(14) . . . . ?
C9 C10 C11 C12 0.4(15) . . . . ?
C10 C11 C12 C13 -2.5(15) . . . . ?
C11 C12 C13 C8 2.7(14) . . . . ?
C9 C8 C13 C12 -0.8(13) . . . . ?
C28 C8 C13 C12 -178.1(8) . . . . ?
C2 C28 C14 C19 -50.5(9) . . . . ?
C20 C28 C14 C19 70.4(9) . . . . ?
C8 C28 C14 C19 -173.9(7) . . . . ?
C2 C28 C14 C15 127.1(8) . . . . ?
C20 C28 C14 C15 -112.0(9) . . . . ?
C8 C28 C14 C15 3.7(11) . . . . ?
C19 C14 C15 C16 -2.7(12) . . . . ?
C28 C14 C15 C16 179.6(8) . . . . ?
C14 C15 C16 C17 1.9(14) . . . . ?
C15 C16 C17 C18 0.0(14) . . . . ?
C16 C17 C18 C19 -1.0(14) . . . . ?
C17 C18 C19 C14 0.0(14) . . . . ?
C15 C14 C19 C18 1.8(12) . . . . ?
C28 C14 C19 C18 179.5(8) . . . . ?
C2 C28 C20 C25 111.1(10) . . . . ?
C14 C28 C20 C25 -7.1(12) . . . . ?
C8 C28 C20 C25 -127.2(9) . . . . ?
C2 C28 C20 C21 -71.5(10) . . . . ?
C14 C28 C20 C21 170.2(8) . . . . ?
C8 C28 C20 C21 50.2(10) . . . . ?
C25 C20 C21 C22 1.7(14) . . . . ?
C28 C20 C21 C22 -175.9(8) . . . . ?
C20 C21 C22 C23 -1.3(14) . . . . ?
C21 C22 C23 C24 0.2(14) . . . . ?
C21 C22 C23 N1 178.8(8) . . . . ?
C1 N1 C23 C24 134.9(10) . . . . ?
C26 N1 C23 C24 -43.2(13) . . . . ?
C1 N1 C23 C22 -43.6(13) . . . . ?
C26 N1 C23 C22 138.2(9) . . . . ?
C22 C23 C24 C25 0.4(15) . . . . ?
N1 C23 C24 C25 -178.1(8) . . . . ?
C21 C20 C25 C24 -1.0(14) . . . . ?
C28 C20 C25 C24 176.4(8) . . . . ?
C23 C24 C25 C20 0.0(15) . . . . ?
C1 N1 C26 C27 0.6(11) . . . . ?
C23 N1 C26 C27 179.0(8) . . . . ?
N1 C26 C27 N2 -0.3(10) . . . . ?
C1 N2 C27 C26 -0.1(11) . . . . ?
C29 N2 C27 C26 179.7(8) . . . . ?
C26 N1 C1 N2 -0.6(10) . . . . ?
C23 N1 C1 N2 -179.0(8) . . . . ?
C26 N1 C1 Pd1 -179.5(7) . . . . ?
C23 N1 C1 Pd1 2.1(14) . . . . ?
C27 N2 C1 N1 0.4(10) . . . . ?
C29 N2 C1 N1 -179.4(8) . . . . ?
C27 N2 C1 Pd1 179.4(7) . . . . ?
C29 N2 C1 Pd1 -0.4(13) . . . . ?
C1 N2 C29 C30 -63.6(12) . . . . ?
C27 N2 C29 C30 116.6(11) . . . . ?
C1 N2 C29 C34 117.8(10) . . . . ?
C27 N2 C29 C34 -62.0(12) . . . . ?
C34 C29 C30 C31 -2.8(15) . . . . ?
N2 C29 C30 C31 178.6(8) . . . . ?
C29 C30 C31 C32 1.2(15) . . . . ?
C30 C31 C32 C33 -0.4(14) . . . . ?
C30 C31 C32 C35 179.3(9) . . . . ?
C31 C32 C33 C34 1.3(14) . . . . ?
C35 C32 C33 C34 -178.4(9) . . . . ?
C30 C29 C34 C33 3.6(14) . . . . ?
N2 C29 C34 C33 -177.8(8) . . . . ?
C32 C33 C34 C29 -2.8(14) . . . . ?
C33 C32 C35 C48 -129.5(10) . . . . ?
C31 C32 C35 C48 50.7(11) . . . . ?
C33 C32 C35 C36 -6.8(13) . . . . ?
C31 C32 C35 C36 173.5(8) . . . . ?
C33 C32 C35 C42 109.0(10) . . . . ?
C31 C32 C35 C42 -70.8(10) . . . . ?
C48 C35 C36 C41 -1.1(12) . . . . ?
C42 C35 C36 C41 122.3(9) . . . . ?
C32 C35 C36 C41 -119.2(9) . . . . ?
C48 C35 C36 C37 -176.3(8) . . . . ?
C42 C35 C36 C37 -52.9(10) . . . . ?
C32 C35 C36 C37 65.6(11) . . . . ?
C41 C36 C37 C38 2.5(13) . . . . ?
C35 C36 C37 C38 178.0(8) . . . . ?
C36 C37 C38 C39 -1.3(14) . . . . ?
C37 C38 C39 C40 -0.2(14) . . . . ?
C38 C39 C40 C41 0.4(15) . . . . ?
C39 C40 C41 C36 1.0(15) . . . . ?
C37 C36 C41 C40 -2.3(13) . . . . ?
C35 C36 C41 C40 -177.6(8) . . . . ?
C48 C35 C42 C43 -121.9(9) . . . . ?
C36 C35 C42 C43 114.8(9) . . . . ?
C32 C35 C42 C43 -5.4(12) . . . . ?
C48 C35 C42 C47 68.0(10) . . . . ?
C36 C35 C42 C47 -55.3(11) . . . . ?
C32 C35 C42 C47 -175.5(8) . . . . ?
C47 C42 C43 C44 -0.3(14) . . . . ?
C35 C42 C43 C44 -170.8(9) . . . . ?
C42 C43 C44 C45 0.8(16) . . . . ?
C43 C44 C45 C46 -2.4(16) . . . . ?
C44 C45 C46 C47 3.7(16) . . . . ?
C45 C46 C47 C42 -3.3(16) . . . . ?
C43 C42 C47 C46 1.6(15) . . . . ?
C35 C42 C47 C46 172.4(9) . . . . ?
C36 C35 C48 C49 -63.2(11) . . . . ?
C42 C35 C48 C49 178.1(8) . . . . ?
C32 C35 C48 C49 58.9(10) . . . . ?
C36 C35 C48 C53 122.9(9) . . . . ?
C42 C35 C48 C53 4.2(11) . . . . ?
C32 C35 C48 C53 -115.0(9) . . . . ?
C53 C48 C49 C50 -1.7(14) . . . . ?
C35 C48 C49 C50 -176.1(9) . . . . ?
C48 C49 C50 C51 2.0(16) . . . . ?
C49 C50 C51 C52 -0.6(16) . . . . ?
C50 C51 C52 C53 -0.9(15) . . . . ?
C51 C52 C53 C48 1.2(15) . . . . ?
C49 C48 C53 C52 0.1(13) . . . . ?
C35 C48 C53 C52 174.3(8) . . . . ?
C58 N3 C54 C55 -0.8(15) . . . . ?
Pd1 N3 C54 C55 -179.5(8) . . . . ?
N3 C54 C55 C56 -0.1(16) . . . . ?
N3 C54 C55 Cl3 -178.2(8) . . . . ?
C54 C55 C56 C57 1.1(16) . . . . ?
Cl3 C55 C56 C57 179.0(9) . . . . ?
C55 C56 C57 C58 -1.2(16) . . . . ?
C54 N3 C58 C57 0.7(15) . . . . ?
Pd1 N3 C58 C57 179.5(8) . . . . ?
C56 C57 C58 N3 0.3(17) . . . . ?
C72 C59 C60 C65 45.9(11) . . . . ?
C78 C59 C60 C65 167.9(8) . . . . ?
C66 C59 C60 C65 -73.9(10) . . . . ?
C72 C59 C60 C61 -129.4(9) . . . . ?
C78 C59 C60 C61 -7.4(12) . . . . ?
C66 C59 C60 C61 110.8(9) . . . . ?
C65 C60 C61 C62 1.7(13) . . . . ?
C59 C60 C61 C62 177.2(8) . . . . ?
C60 C61 C62 C63 -0.3(15) . . . . ?
C61 C62 C63 C64 -1.4(15) . . . . ?
C62 C63 C64 C65 1.6(15) . . . . ?
C63 C64 C65 C60 -0.1(15) . . . . ?
C61 C60 C65 C64 -1.5(13) . . . . ?
C59 C60 C65 C64 -177.2(8) . . . . ?
C72 C59 C66 C71 -102.0(10) . . . . ?
C78 C59 C66 C71 137.4(9) . . . . ?
C60 C59 C66 C71 15.6(12) . . . . ?
C72 C59 C66 C67 78.7(9) . . . . ?
C78 C59 C66 C67 -41.9(10) . . . . ?
C60 C59 C66 C67 -163.7(8) . . . . ?
C71 C66 C67 C68 -1.6(14) . . . . ?
C59 C66 C67 C68 177.7(8) . . . . ?
C66 C67 C68 C69 1.9(15) . . . . ?
C67 C68 C69 C70 -0.3(15) . . . . ?
C68 C69 C70 C71 -1.6(15) . . . . ?
C67 C66 C71 C70 -0.3(13) . . . . ?
C59 C66 C71 C70 -179.6(8) . . . . ?
C69 C70 C71 C66 1.9(14) . . . . ?
C78 C59 C72 C77 114.7(10) . . . . ?
C60 C59 C72 C77 -122.9(9) . . . . ?
C66 C59 C72 C77 -2.7(11) . . . . ?
C78 C59 C72 C73 -67.2(10) . . . . ?
C60 C59 C72 C73 55.2(10) . . . . ?
C66 C59 C72 C73 175.5(7) . . . . ?
C77 C72 C73 C74 -2.4(13) . . . . ?
C59 C72 C73 C74 179.4(7) . . . . ?
C72 C73 C74 C75 3.1(14) . . . . ?
C73 C74 C75 C76 -0.6(15) . . . . ?
C74 C75 C76 C77 -2.7(15) . . . . ?
C73 C72 C77 C76 -0.8(13) . . . . ?
C59 C72 C77 C76 177.3(8) . . . . ?
C75 C76 C77 C72 3.4(14) . . . . ?
C72 C59 C78 C79 4.9(13) . . . . ?
C60 C59 C78 C79 -114.2(10) . . . . ?
C66 C59 C78 C79 124.8(10) . . . . ?
C72 C59 C78 C83 -172.8(8) . . . . ?
C60 C59 C78 C83 68.1(11) . . . . ?
C66 C59 C78 C83 -52.9(11) . . . . ?
C83 C78 C79 C80 3.2(14) . . . . ?
C59 C78 C79 C80 -174.4(9) . . . . ?
C78 C79 C80 C81 -1.0(14) . . . . ?
C79 C80 C81 C82 -1.8(14) . . . . ?
C79 C80 C81 N4 177.0(8) . . . . ?
C86 N4 C81 C82 44.9(13) . . . . ?
C84 N4 C81 C82 -137.1(10) . . . . ?
C86 N4 C81 C80 -133.9(9) . . . . ?
C84 N4 C81 C80 44.1(13) . . . . ?
C80 C81 C82 C83 2.1(14) . . . . ?
N4 C81 C82 C83 -176.7(8) . . . . ?
C81 C82 C83 C78 0.4(14) . . . . ?
C79 C78 C83 C82 -3.0(14) . . . . ?
C59 C78 C83 C82 174.8(8) . . . . ?
C86 N4 C84 C85 -1.0(11) . . . . ?
C81 N4 C84 C85 -179.2(8) . . . . ?
N4 C84 C85 N5 0.5(11) . . . . ?
C86 N5 C85 C84 0.2(11) . . . . ?
C87 N5 C85 C84 177.7(9) . . . . ?
C84 N4 C86 N5 1.1(10) . . . . ?
C81 N4 C86 N5 179.3(8) . . . . ?
C84 N4 C86 Pd2 180.0(7) . . . . ?
C81 N4 C86 Pd2 -1.8(13) . . . . ?
C85 N5 C86 N4 -0.8(10) . . . . ?
C87 N5 C86 N4 -178.4(8) . . . . ?
C85 N5 C86 Pd2 -179.7(6) . . . . ?
C87 N5 C86 Pd2 2.7(13) . . . . ?
C86 N5 C87 C88 -117.8(10) . . . . ?
C85 N5 C87 C88 65.0(13) . . . . ?
C86 N5 C87 C92 58.8(13) . . . . ?
C85 N5 C87 C92 -118.4(11) . . . . ?
C92 C87 C88 C89 2.8(14) . . . . ?
N5 C87 C88 C89 179.4(8) . . . . ?
C87 C88 C89 C90 -1.4(14) . . . . ?
C88 C89 C90 C91 -0.3(14) . . . . ?
C88 C89 C90 C93 178.0(9) . . . . ?
C89 C90 C91 C92 0.7(14) . . . . ?
C93 C90 C91 C92 -177.7(8) . . . . ?
C88 C87 C92 C91 -2.4(14) . . . . ?
N5 C87 C92 C91 -179.0(8) . . . . ?
C90 C91 C92 C87 0.6(14) . . . . ?
C89 C90 C93 C94 130.9(10) . . . . ?
C91 C90 C93 C94 -50.8(11) . . . . ?
C89 C90 C93 C106 9.3(13) . . . . ?
C91 C90 C93 C106 -172.5(8) . . . . ?
C89 C90 C93 C100 -106.1(10) . . . . ?
C91 C90 C93 C100 72.1(11) . . . . ?
C90 C93 C94 C99 127.5(9) . . . . ?
C106 C93 C94 C99 -109.6(10) . . . . ?
C100 C93 C94 C99 5.9(12) . . . . ?
C90 C93 C94 C95 -55.2(11) . . . . ?
C106 C93 C94 C95 67.8(10) . . . . ?
C100 C93 C94 C95 -176.8(8) . . . . ?
C99 C94 C95 C96 3.4(14) . . . . ?
C93 C94 C95 C96 -174.1(9) . . . . ?
C94 C95 C96 C97 -0.3(15) . . . . ?
C95 C96 C97 C98 -2.6(15) . . . . ?
C96 C97 C98 C99 2.3(15) . . . . ?
C95 C94 C99 C98 -3.8(14) . . . . ?
C93 C94 C99 C98 173.6(8) . . . . ?
C97 C98 C99 C94 1.1(14) . . . . ?
C90 C93 C100 C105 -1.8(13) . . . . ?
C94 C93 C100 C105 118.0(10) . . . . ?
C106 C93 C100 C105 -122.6(10) . . . . ?
C90 C93 C100 C101 176.7(9) . . . . ?
C94 C93 C100 C101 -63.5(11) . . . . ?
C106 C93 C100 C101 55.9(11) . . . . ?
C105 C100 C101 C102 2.3(15) . . . . ?
C93 C100 C101 C102 -176.2(10) . . . . ?
C100 C101 C102 C103 0.6(17) . . . . ?
C101 C102 C103 C104 -2.3(17) . . . . ?
C102 C103 C104 C105 1.1(16) . . . . ?
C103 C104 C105 C100 1.9(16) . . . . ?
C101 C100 C105 C104 -3.6(15) . . . . ?
C93 C100 C105 C104 174.9(9) . . . . ?
C90 C93 C106 C111 115.4(9) . . . . ?
C94 C93 C106 C111 -4.4(11) . . . . ?
C100 C93 C106 C111 -125.3(9) . . . . ?
C90 C93 C106 C107 -68.3(10) . . . . ?
C94 C93 C106 C107 171.8(8) . . . . ?
C100 C93 C106 C107 51.0(10) . . . . ?
C111 C106 C107 C108 -3.3(13) . . . . ?
C93 C106 C107 C108 -179.8(8) . . . . ?
C106 C107 C108 C109 1.7(14) . . . . ?
C107 C108 C109 C110 1.2(14) . . . . ?
C108 C109 C110 C111 -2.5(14) . . . . ?
C109 C110 C111 C106 0.9(14) . . . . ?
C107 C106 C111 C110 2.1(13) . . . . ?
C93 C106 C111 C110 178.3(8) . . . . ?
C114 N6 C113 C112 0.1(14) . . . . ?
Pd2 N6 C113 C112 177.9(8) . . . . ?
C116 C112 C113 N6 -0.2(16) . . . . ?
Cl6 C112 C113 N6 179.0(7) . . . . ?
C113 N6 C114 C115 -0.2(15) . . . . ?
Pd2 N6 C114 C115 -178.0(8) . . . . ?
N6 C114 C115 C116 0.4(16) . . . . ?
C114 C115 C116 C112 -0.5(16) . . . . ?
C113 C112 C116 C115 0.5(16) . . . . ?
Cl6 C112 C116 C115 -178.8(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C118 H11C Cl1 0.99 2.92 3.75(2) 142.8 1_545
C114 H114 Cl4 0.95 2.77 3.272(11) 113.7 .
C113 H113 Cl5 0.95 2.79 3.292(10) 114.2 .
C92 H92 Cl3 0.95 2.98 3.647(9) 128.7 2_646
C84 H84 Cl2 0.95 2.70 3.553(10) 149.3 .
C80 H80 Cl4 0.95 2.85 3.492(9) 125.7 1_655
C58 H58 Cl2 0.95 2.80 3.277(11) 111.7 .
C54 H54 Cl1 0.95 2.79 3.282(11) 113.2 .
C30 H30 Cl7 0.95 2.97 3.604(11) 125.5 1_554
C26 H26 Cl4 0.95 2.76 3.601(9) 147.7 .
C24 H24 Cl2 0.95 2.86 3.513(9) 127.2 1_455
C118 H11C Cl1 0.99 2.92 3.75(2) 142.8 1_545
C114 H114 Cl4 0.95 2.77 3.272(11) 113.7 .
C113 H113 Cl5 0.95 2.79 3.292(10) 114.2 .
C92 H92 Cl3 0.95 2.98 3.647(9) 128.7 2_646
C84 H84 Cl2 0.95 2.70 3.553(10) 149.3 .
C80 H80 Cl4 0.95 2.85 3.492(9) 125.7 1_655
C58 H58 Cl2 0.95 2.80 3.277(11) 111.7 .
C54 H54 Cl1 0.95 2.79 3.282(11) 113.2 .
C30 H30 Cl7 0.95 2.97 3.604(11) 125.5 1_554
C26 H26 Cl4 0.95 2.76 3.601(9) 147.7 .
C24 H24 Cl2 0.95 2.86 3.513(9) 127.2 1_455
C24 H24 Cl2 0.95 2.86 3.513(9) 127.2 1_455
C26 H26 Cl4 0.95 2.76 3.601(9) 147.7 .
C30 H30 Cl7 0.95 2.97 3.604(11) 125.5 1_554
C54 H54 Cl1 0.95 2.79 3.282(11) 113.2 .
C58 H58 Cl2 0.95 2.80 3.277(11) 111.7 .
C80 H80 Cl4 0.95 2.85 3.492(9) 125.7 1_655
C84 H84 Cl2 0.95 2.70 3.553(10) 149.3 .
C92 H92 Cl3 0.95 2.98 3.647(9) 128.7 2_646
C113 H113 Cl5 0.95 2.79 3.292(10) 114.2 .
C114 H114 Cl4 0.95 2.77 3.272(11) 113.7 .
C118 H11C Cl1 0.99 2.92 3.75(2) 142.8 1_545
C24 H24 Cl2 0.95 2.86 3.513(9) 127.2 1_455
C26 H26 Cl4 0.95 2.76 3.601(9) 147.7 .
C30 H30 Cl7 0.95 2.97 3.604(11) 125.5 1_554
C54 H54 Cl1 0.95 2.79 3.282(11) 113.2 .
C58 H58 Cl2 0.95 2.80 3.277(11) 111.7 .
C80 H80 Cl4 0.95 2.85 3.492(9) 125.7 1_655
C84 H84 Cl2 0.95 2.70 3.553(10) 149.3 .
C92 H92 Cl3 0.95 2.98 3.647(9) 128.7 2_646
C113 H113 Cl5 0.95 2.79 3.292(10) 114.2 .
C114 H114 Cl4 0.95 2.77 3.272(11) 113.7 .
C118 H11C Cl1 0.99 2.92 3.75(2) 142.8 1_545

_refine_diff_density_max         2.178
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-2

